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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/7TB7_01-a5ac5c8b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7TB7_01-a5ac5c8b/inputs/seq.fa: 1 curr_seq: _GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGAGGAAGCAGCCUGGUAGCUCGCGGGGCUCCAAACUUGGACCCCGAAGGUCGCCGGUUCAAAUCCGGCCUCGCCGCCA 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 1 Temperature: 1.150000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -321.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689982 (E_RNA) where: Base-Base interactions energy: -6.154 where: short stacking energy: -6.154 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -471.441342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.441342 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -218.965 Base-Backbone interact. energy: -0.077 local terms energy: -250.644649 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -58.679 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -441.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.047374 (E_RNA) where: Base-Base interactions energy: -188.415 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.089 local terms energy: -252.543261 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -395.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880203 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.357 local terms energy: -224.671062 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -38.528 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -387.490013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490013 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -144.110 Base-Backbone interact. energy: -1.965 local terms energy: -189.008674 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -26.610 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -374.884545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.884545 (E_RNA) where: Base-Base interactions energy: -192.859 where: short stacking energy: -127.942 Base-Backbone interact. energy: -1.045 local terms energy: -180.981168 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -359.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.086515 (E_RNA) where: Base-Base interactions energy: -160.050 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.018 local terms energy: -199.019005 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -326.358785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.358785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.358785 (E_RNA) where: Base-Base interactions energy: -19.443 where: short stacking energy: -19.443 Base-Backbone interact. energy: -0.000 local terms energy: -306.915601 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -66.884 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -322.000544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.000544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.000544 (E_RNA) where: Base-Base interactions energy: -7.055 where: short stacking energy: -7.055 Base-Backbone interact. energy: -0.000 local terms energy: -314.945063 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.071606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.071606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.071606 (E_RNA) where: Base-Base interactions energy: -11.512 where: short stacking energy: -11.512 Base-Backbone interact. energy: -0.000 local terms energy: -310.559690 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -321.877000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.877000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877000 (E_RNA) where: Base-Base interactions energy: -7.055 where: short stacking energy: -7.055 Base-Backbone interact. energy: -0.000 local terms energy: -314.821905 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -457.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.600211 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -205.637 Base-Backbone interact. energy: -0.138 local terms energy: -247.688153 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -513.330712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330712 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -191.155 Base-Backbone interact. energy: -0.440 local terms energy: -235.853573 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -42.435 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -426.058288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.058288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.058288 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.412 local terms energy: -232.831215 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -38.534 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -579.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605865 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.326 local terms energy: -228.790310 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -403.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.017199 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.950 local terms energy: -201.590758 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -320.154001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.154001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.154001 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -79.820 Base-Backbone interact. energy: -1.034 local terms energy: -168.348200 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -332.854203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.854203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.854203 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -111.206 Base-Backbone interact. energy: -1.066 local terms energy: -175.589950 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -297.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405337 (E_RNA) where: Base-Base interactions energy: -133.395 where: short stacking energy: -102.273 Base-Backbone interact. energy: -1.620 local terms energy: -162.390025 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -262.325866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.325866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.325866 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.854 local terms energy: -127.479977 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -248.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.208951 (E_RNA) where: Base-Base interactions energy: -97.669 where: short stacking energy: -76.464 Base-Backbone interact. energy: -1.133 local terms energy: -149.407409 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -27.061 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -582.632654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632654 (E_RNA) where: Base-Base interactions energy: -329.167 where: short stacking energy: -210.032 Base-Backbone interact. energy: -1.318 local terms energy: -252.147152 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -489.828870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.828870 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.634 local terms energy: -221.814028 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -626.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114653 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -195.081 Base-Backbone interact. energy: -3.192 local terms energy: -221.500242 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -446.104240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.104240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.104240 (E_RNA) where: Base-Base interactions energy: -255.580 where: short stacking energy: -153.342 Base-Backbone interact. energy: 1.393 local terms energy: -191.917550 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -428.588090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.588090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.588090 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.878 local terms energy: -200.762398 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -20.648 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -366.703526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.703526 (E_RNA) where: Base-Base interactions energy: -173.016 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.573 local terms energy: -193.114633 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -25.785 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -324.078160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.078160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.078160 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.526 local terms energy: -173.475234 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -294.318253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.318253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.318253 (E_RNA) where: Base-Base interactions energy: -121.750 where: short stacking energy: -92.958 Base-Backbone interact. energy: -2.146 local terms energy: -170.421724 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -14.466 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -294.190793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190793 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.595 local terms energy: -148.704962 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -227.522602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.522602 (E_RNA) where: Base-Base interactions energy: -84.602 where: short stacking energy: -68.784 Base-Backbone interact. energy: -0.542 local terms energy: -142.378396 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: 10.253 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -635.230438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.230438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.230438 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -233.765 Base-Backbone interact. energy: -2.134 local terms energy: -258.930939 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -641.566030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.566030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.566030 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -178.722 Base-Backbone interact. energy: -3.071 local terms energy: -212.843967 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -30.235 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -477.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788585 (E_RNA) where: Base-Base interactions energy: -262.707 where: short stacking energy: -187.318 Base-Backbone interact. energy: -0.651 local terms energy: -214.430223 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -35.430 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: 5 Temperature: 1.050000 Total energy: -459.102591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.102591 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.316 local terms energy: -204.181515 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -25.867 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -421.638217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.638217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.638217 (E_RNA) where: Base-Base interactions energy: -222.488 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.738 local terms energy: -198.412758 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -391.195606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.195606 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -145.991 Base-Backbone interact. energy: 3.156 local terms energy: -202.853528 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -29.811 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -336.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060936 (E_RNA) where: Base-Base interactions energy: -151.800 where: short stacking energy: -117.560 Base-Backbone interact. energy: 0.573 local terms energy: -184.834405 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -26.716 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -330.209737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209737 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -105.663 Base-Backbone interact. energy: -2.199 local terms energy: -169.907711 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -18.594 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -290.931711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.931711 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -81.845 Base-Backbone interact. energy: 0.375 local terms energy: -152.022289 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.672 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -292.091890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.091890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091890 (E_RNA) where: Base-Base interactions energy: -132.814 where: short stacking energy: -85.766 Base-Backbone interact. energy: 0.841 local terms energy: -160.119043 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -704.559768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.559768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.559768 (E_RNA) where: Base-Base interactions energy: -473.154 where: short stacking energy: -202.056 Base-Backbone interact. energy: -1.898 local terms energy: -229.507831 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -44.325 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -661.718974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.718974 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -202.557 Base-Backbone interact. energy: -0.999 local terms energy: -245.401542 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -50.334 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -485.400345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.400345 (E_RNA) where: Base-Base interactions energy: -280.488 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.130 local terms energy: -204.781699 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -34.130 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -460.212924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.212924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.212924 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -179.206 Base-Backbone interact. energy: -0.456 local terms energy: -204.105742 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -424.302160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.302160 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.089 local terms energy: -194.224316 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -438.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.994621 (E_RNA) where: Base-Base interactions energy: -227.152 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.066 local terms energy: -211.776903 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -466.391328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.391328 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -148.487 Base-Backbone interact. energy: -1.175 local terms energy: -178.954637 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.182647 (E_RNA) where: Base-Base interactions energy: -171.322 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.144 local terms energy: -169.716604 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -260.672240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.672240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.672240 (E_RNA) where: Base-Base interactions energy: -106.688 where: short stacking energy: -99.801 Base-Backbone interact. energy: -1.632 local terms energy: -152.352984 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -256.399884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.399884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.399884 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -74.115 Base-Backbone interact. energy: 4.897 local terms energy: -144.742247 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -709.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.989547 (E_RNA) where: Base-Base interactions energy: -473.896 where: short stacking energy: -201.195 Base-Backbone interact. energy: -3.448 local terms energy: -232.645397 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -688.665061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.665061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.665061 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -211.408 Base-Backbone interact. energy: -1.717 local terms energy: -224.704472 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -549.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684065 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -197.392 Base-Backbone interact. energy: -0.368 local terms energy: -228.861171 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.569152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.569152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.569152 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.274 local terms energy: -194.826233 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -449.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.640478 (E_RNA) where: Base-Base interactions energy: -253.870 where: short stacking energy: -167.545 Base-Backbone interact. energy: 0.144 local terms energy: -195.914604 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -31.184 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -530.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208786 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -165.825 Base-Backbone interact. energy: 1.514 local terms energy: -175.289313 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -437.857207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.857207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.857207 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -129.007 Base-Backbone interact. energy: -1.259 local terms energy: -186.587594 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -348.663303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.663303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.663303 (E_RNA) where: Base-Base interactions energy: -184.779 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.884 local terms energy: -162.999709 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.555 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -286.688670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.688670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.688670 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -103.697 Base-Backbone interact. energy: 0.788 local terms energy: -162.581735 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -5.880 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -232.548866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.548866 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -67.278 Base-Backbone interact. energy: -0.972 local terms energy: -129.278670 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 7.663 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -731.587191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.587191 (E_RNA) where: Base-Base interactions energy: -492.320 where: short stacking energy: -218.734 Base-Backbone interact. energy: 0.157 local terms energy: -239.424812 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -698.059807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.059807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.059807 (E_RNA) where: Base-Base interactions energy: -460.164 where: short stacking energy: -210.374 Base-Backbone interact. energy: -0.272 local terms energy: -237.623664 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -573.993274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.993274 (E_RNA) where: Base-Base interactions energy: -348.327 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.544 local terms energy: -225.122997 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -32.112 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -550.297912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297912 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -168.669 Base-Backbone interact. energy: 0.247 local terms energy: -223.730655 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -625.683139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.683139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.683139 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -193.571 Base-Backbone interact. energy: -0.039 local terms energy: -225.377421 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -442.547847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.547847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.547847 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.161 local terms energy: -168.178076 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -443.646092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.646092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.646092 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -138.721 Base-Backbone interact. energy: -2.444 local terms energy: -193.427680 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -375.081528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.081528 (E_RNA) where: Base-Base interactions energy: -199.833 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.773 local terms energy: -174.475148 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -259.340900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340900 (E_RNA) where: Base-Base interactions energy: -87.893 where: short stacking energy: -69.535 Base-Backbone interact. energy: 0.969 local terms energy: -172.416523 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -282.975430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.975430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.975430 (E_RNA) where: Base-Base interactions energy: -144.915 where: short stacking energy: -89.060 Base-Backbone interact. energy: 4.122 local terms energy: -142.182609 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.570 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -757.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.149643 (E_RNA) where: Base-Base interactions energy: -510.235 where: short stacking energy: -218.116 Base-Backbone interact. energy: -0.925 local terms energy: -245.989442 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -700.686706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.686706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.686706 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -231.666 Base-Backbone interact. energy: -1.658 local terms energy: -249.122416 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -615.278840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.278840 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -197.928 Base-Backbone interact. energy: -2.015 local terms energy: -234.028997 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -38.498 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -622.442723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442723 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -182.109 Base-Backbone interact. energy: 0.122 local terms energy: -219.888215 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -532.336588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336588 (E_RNA) where: Base-Base interactions energy: -317.998 where: short stacking energy: -172.303 Base-Backbone interact. energy: -1.312 local terms energy: -213.025950 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -35.487 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: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -541.766733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766733 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -160.120 Base-Backbone interact. energy: 1.389 local terms energy: -209.326399 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -482.584084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584084 (E_RNA) where: Base-Base interactions energy: -297.799 where: short stacking energy: -139.021 Base-Backbone interact. energy: -0.884 local terms energy: -183.901665 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.120857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.120857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120857 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.867 local terms energy: -162.015741 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -1.971 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -266.138331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.138331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.138331 (E_RNA) where: Base-Base interactions energy: -112.684 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.799 local terms energy: -152.654519 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -244.090720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.090720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.090720 (E_RNA) where: Base-Base interactions energy: -96.551 where: short stacking energy: -67.496 Base-Backbone interact. energy: -0.763 local terms energy: -146.775966 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -771.532240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.532240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.532240 (E_RNA) where: Base-Base interactions energy: -513.366 where: short stacking energy: -239.708 Base-Backbone interact. energy: -1.805 local terms energy: -256.361392 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -733.084805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.084805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.084805 (E_RNA) where: Base-Base interactions energy: -490.952 where: short stacking energy: -213.710 Base-Backbone interact. energy: -0.746 local terms energy: -241.386906 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -52.083 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: 10 Temperature: 1.000000 Total energy: -679.192977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.192977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.192977 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -228.696 Base-Backbone interact. energy: -0.552 local terms energy: -232.860094 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -584.860375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860375 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -174.028 Base-Backbone interact. energy: 1.076 local terms energy: -202.141258 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -652.517857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.517857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.517857 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -197.870 Base-Backbone interact. energy: -1.977 local terms energy: -228.879512 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -507.105489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.105489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.105489 (E_RNA) where: Base-Base interactions energy: -307.441 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.659 local terms energy: -199.006290 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -556.167640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.167640 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.772 local terms energy: -201.207875 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -431.903488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903488 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -112.360 Base-Backbone interact. energy: -1.402 local terms energy: -172.095208 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -11.364 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -332.722238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.722238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722238 (E_RNA) where: Base-Base interactions energy: -174.125 where: short stacking energy: -100.998 Base-Backbone interact. energy: -1.466 local terms energy: -157.131530 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -231.994177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994177 (E_RNA) where: Base-Base interactions energy: -92.333 where: short stacking energy: -75.910 Base-Backbone interact. energy: 0.936 local terms energy: -140.597067 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: 10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -758.936994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.936994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.936994 (E_RNA) where: Base-Base interactions energy: -514.744 where: short stacking energy: -218.460 Base-Backbone interact. energy: -1.588 local terms energy: -242.605392 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -779.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.282147 (E_RNA) where: Base-Base interactions energy: -523.593 where: short stacking energy: -230.707 Base-Backbone interact. energy: -0.717 local terms energy: -254.972447 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -691.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.753759 (E_RNA) where: Base-Base interactions energy: -457.818 where: short stacking energy: -221.248 Base-Backbone interact. energy: -0.994 local terms energy: -232.942082 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -694.241409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.241409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.241409 (E_RNA) where: Base-Base interactions energy: -477.118 where: short stacking energy: -221.997 Base-Backbone interact. energy: -2.880 local terms energy: -214.243620 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.492 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -592.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496509 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -189.172 Base-Backbone interact. energy: 2.118 local terms energy: -202.499073 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -542.698657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.698657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698657 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -140.275 Base-Backbone interact. energy: -1.832 local terms energy: -206.142209 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -35.088 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -461.938261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.938261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.938261 (E_RNA) where: Base-Base interactions energy: -268.634 where: short stacking energy: -154.860 Base-Backbone interact. energy: 0.055 local terms energy: -193.359555 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -428.258203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.258203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.258203 (E_RNA) where: Base-Base interactions energy: -258.440 where: short stacking energy: -107.770 Base-Backbone interact. energy: 0.884 local terms energy: -170.703043 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -402.831671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.831671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.831671 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -123.911 Base-Backbone interact. energy: 2.748 local terms energy: -163.219434 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -229.528076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528076 (E_RNA) where: Base-Base interactions energy: -83.308 where: short stacking energy: -67.238 Base-Backbone interact. energy: 0.183 local terms energy: -146.403390 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: 7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -729.270483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.270483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.270483 (E_RNA) where: Base-Base interactions energy: -485.841 where: short stacking energy: -210.156 Base-Backbone interact. energy: -1.363 local terms energy: -242.066097 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -732.423384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.423384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.423384 (E_RNA) where: Base-Base interactions energy: -498.527 where: short stacking energy: -222.765 Base-Backbone interact. energy: -0.005 local terms energy: -233.891579 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.442 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -744.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.921465 (E_RNA) where: Base-Base interactions energy: -515.321 where: short stacking energy: -217.608 Base-Backbone interact. energy: -0.781 local terms energy: -228.819188 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -42.254 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: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -660.604668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.604668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.604668 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -188.429 Base-Backbone interact. energy: -0.679 local terms energy: -231.309981 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -42.464 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: 12 Temperature: 1.100000 Total energy: -599.323763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323763 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -180.575 Base-Backbone interact. energy: -2.652 local terms energy: -213.844686 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -32.184 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -592.467166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.467166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467166 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -169.704 Base-Backbone interact. energy: -1.280 local terms energy: -213.243657 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -480.854434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.854434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854434 (E_RNA) where: Base-Base interactions energy: -280.196 where: short stacking energy: -132.528 Base-Backbone interact. energy: 0.577 local terms energy: -201.235130 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -31.878 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: 12 Temperature: 1.250000 Total energy: -479.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.082209 (E_RNA) where: Base-Base interactions energy: -308.684 where: short stacking energy: -131.030 Base-Backbone interact. energy: 1.469 local terms energy: -171.867573 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -10.694 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: 12 Temperature: 1.300000 Total energy: -377.835737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.835737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835737 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -127.384 Base-Backbone interact. energy: 0.971 local terms energy: -161.787485 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -17.149 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -259.847878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.847878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.847878 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -81.731 Base-Backbone interact. energy: -1.545 local terms energy: -136.143766 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -750.182470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.182470 (E_RNA) where: Base-Base interactions energy: -508.186 where: short stacking energy: -215.585 Base-Backbone interact. energy: -2.518 local terms energy: -239.478329 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -771.156096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.156096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.156096 (E_RNA) where: Base-Base interactions energy: -527.797 where: short stacking energy: -223.906 Base-Backbone interact. energy: -1.014 local terms energy: -242.345049 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -716.250179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.250179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.250179 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -209.191 Base-Backbone interact. energy: -2.491 local terms energy: -217.200558 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -664.132416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.132416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.132416 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -197.266 Base-Backbone interact. energy: -0.648 local terms energy: -234.115965 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -54.319 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: 13 Temperature: 1.100000 Total energy: -618.584360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.584360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.584360 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -193.870 Base-Backbone interact. energy: -1.442 local terms energy: -203.778895 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -39.066 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -582.974641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974641 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -181.006 Base-Backbone interact. energy: -1.981 local terms energy: -188.836871 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -503.003160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.003160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.003160 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -161.019 Base-Backbone interact. energy: -1.172 local terms energy: -177.852247 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.894 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -517.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.634703 (E_RNA) where: Base-Base interactions energy: -329.098 where: short stacking energy: -157.096 Base-Backbone interact. energy: 4.872 local terms energy: -193.408451 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -405.848801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.848801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.848801 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -114.879 Base-Backbone interact. energy: 0.140 local terms energy: -180.940465 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -18.599 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -278.468558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.468558 (E_RNA) where: Base-Base interactions energy: -125.955 where: short stacking energy: -79.144 Base-Backbone interact. energy: 1.378 local terms energy: -153.891469 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -822.873155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.873155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.873155 (E_RNA) where: Base-Base interactions energy: -573.648 where: short stacking energy: -258.036 Base-Backbone interact. energy: -1.979 local terms energy: -247.245958 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -742.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.904829 (E_RNA) where: Base-Base interactions energy: -499.503 where: short stacking energy: -231.458 Base-Backbone interact. energy: -1.760 local terms energy: -241.641807 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -712.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.665056 (E_RNA) where: Base-Base interactions energy: -472.079 where: short stacking energy: -226.814 Base-Backbone interact. energy: 0.663 local terms energy: -241.248661 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.372 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -708.650766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.650766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.650766 (E_RNA) where: Base-Base interactions energy: -461.832 where: short stacking energy: -211.490 Base-Backbone interact. energy: -3.226 local terms energy: -243.592666 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -59.841 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -650.861139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.861139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.861139 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -178.941 Base-Backbone interact. energy: -1.800 local terms energy: -229.968567 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -37.796 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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -574.425070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425070 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -177.666 Base-Backbone interact. energy: -2.956 local terms energy: -196.754510 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -529.690723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.690723 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -153.519 Base-Backbone interact. energy: 0.473 local terms energy: -205.605982 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -27.331 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: 14 Temperature: 1.250000 Total energy: -543.571425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571425 (E_RNA) where: Base-Base interactions energy: -338.661 where: short stacking energy: -155.736 Base-Backbone interact. energy: 0.579 local terms energy: -205.489236 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -386.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132296 (E_RNA) where: Base-Base interactions energy: -209.106 where: short stacking energy: -112.940 Base-Backbone interact. energy: 0.088 local terms energy: -177.113934 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -289.532718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.532718 (E_RNA) where: Base-Base interactions energy: -149.263 where: short stacking energy: -108.442 Base-Backbone interact. energy: 0.729 local terms energy: -140.998789 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -824.942180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.942180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.942180 (E_RNA) where: Base-Base interactions energy: -575.429 where: short stacking energy: -248.776 Base-Backbone interact. energy: -1.888 local terms energy: -247.625283 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -735.181020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.181020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.181020 (E_RNA) where: Base-Base interactions energy: -499.863 where: short stacking energy: -237.948 Base-Backbone interact. energy: -1.364 local terms energy: -233.953478 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -716.314532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.314532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.314532 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -213.541 Base-Backbone interact. energy: -0.390 local terms energy: -218.699313 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -702.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.252352 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.290 local terms energy: -229.857591 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -611.075431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.075431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075431 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -181.848 Base-Backbone interact. energy: -1.346 local terms energy: -229.107978 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -604.032629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032629 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -172.974 Base-Backbone interact. energy: -3.696 local terms energy: -216.652921 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -550.639443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639443 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -151.426 Base-Backbone interact. energy: 0.678 local terms energy: -195.764854 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -29.185 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -544.660520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660520 (E_RNA) where: Base-Base interactions energy: -348.999 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.900 local terms energy: -194.761576 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -34.266 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -401.706314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.706314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.706314 (E_RNA) where: Base-Base interactions energy: -238.542 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.508 local terms energy: -162.656007 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -305.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.351633 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -94.018 Base-Backbone interact. energy: -1.523 local terms energy: -153.047091 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -3.347 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -815.489802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.489802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.489802 (E_RNA) where: Base-Base interactions energy: -562.188 where: short stacking energy: -257.452 Base-Backbone interact. energy: -1.099 local terms energy: -252.202042 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -750.155985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.155985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.155985 (E_RNA) where: Base-Base interactions energy: -502.199 where: short stacking energy: -206.501 Base-Backbone interact. energy: 0.076 local terms energy: -248.032748 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -778.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.139393 (E_RNA) where: Base-Base interactions energy: -524.926 where: short stacking energy: -244.301 Base-Backbone interact. energy: -2.418 local terms energy: -250.795479 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -664.927043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.927043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.927043 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -202.045 Base-Backbone interact. energy: -1.747 local terms energy: -218.319684 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -631.326409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.326409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.326409 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -189.635 Base-Backbone interact. energy: -0.650 local terms energy: -235.128695 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -44.016 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -583.218166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218166 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -186.282 Base-Backbone interact. energy: 0.714 local terms energy: -202.864659 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -599.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719527 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -168.433 Base-Backbone interact. energy: -1.939 local terms energy: -206.679662 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -38.276 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -528.731077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731077 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -144.226 Base-Backbone interact. energy: -1.064 local terms energy: -195.079232 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -26.030 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -426.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993034 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.878 local terms energy: -180.725887 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -18.081 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -307.218081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.218081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.218081 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.579 local terms energy: -148.231081 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -16.090 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -822.100143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.100143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.100143 (E_RNA) where: Base-Base interactions energy: -557.236 where: short stacking energy: -259.366 Base-Backbone interact. energy: -1.434 local terms energy: -263.430660 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -779.519116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.519116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.519116 (E_RNA) where: Base-Base interactions energy: -520.657 where: short stacking energy: -232.048 Base-Backbone interact. energy: 0.707 local terms energy: -259.568516 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -730.964544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.964544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.964544 (E_RNA) where: Base-Base interactions energy: -489.904 where: short stacking energy: -200.178 Base-Backbone interact. energy: -0.348 local terms energy: -240.712383 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -658.703159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.703159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.703159 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -188.546 Base-Backbone interact. energy: -1.188 local terms energy: -233.918118 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -633.704587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.704587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.704587 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -165.028 Base-Backbone interact. energy: 0.921 local terms energy: -227.488669 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -619.170161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.170161 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -172.622 Base-Backbone interact. energy: -2.190 local terms energy: -213.463125 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -559.168908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168908 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -165.877 Base-Backbone interact. energy: 1.353 local terms energy: -188.495799 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -549.471866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.471866 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -165.779 Base-Backbone interact. energy: -1.528 local terms energy: -196.019719 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -434.648938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.648938 (E_RNA) where: Base-Base interactions energy: -255.388 where: short stacking energy: -124.273 Base-Backbone interact. energy: -1.038 local terms energy: -178.223261 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -275.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.177776 (E_RNA) where: Base-Base interactions energy: -131.059 where: short stacking energy: -81.501 Base-Backbone interact. energy: 1.465 local terms energy: -145.584491 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -835.402950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.402950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.402950 (E_RNA) where: Base-Base interactions energy: -581.262 where: short stacking energy: -244.819 Base-Backbone interact. energy: 1.348 local terms energy: -255.488804 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -808.523145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.523145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.523145 (E_RNA) where: Base-Base interactions energy: -541.050 where: short stacking energy: -246.364 Base-Backbone interact. energy: -1.480 local terms energy: -265.993966 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -742.270764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.270764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.270764 (E_RNA) where: Base-Base interactions energy: -501.444 where: short stacking energy: -218.055 Base-Backbone interact. energy: -1.269 local terms energy: -239.557510 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -671.908340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.908340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.908340 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -203.656 Base-Backbone interact. energy: -0.686 local terms energy: -223.458174 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -680.198649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.198649 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -200.372 Base-Backbone interact. energy: 1.105 local terms energy: -220.224864 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -35.996 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -620.558776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.558776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.558776 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.666 local terms energy: -218.657961 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -585.432599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432599 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -169.703 Base-Backbone interact. energy: 1.622 local terms energy: -208.775761 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -567.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791787 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -183.135 Base-Backbone interact. energy: -1.869 local terms energy: -201.853533 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -45.488 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -478.545018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.545018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.545018 (E_RNA) where: Base-Base interactions energy: -289.309 where: short stacking energy: -139.347 Base-Backbone interact. energy: 4.145 local terms energy: -193.381039 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -25.756 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -237.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.940000 (E_RNA) where: Base-Base interactions energy: -80.764 where: short stacking energy: -68.882 Base-Backbone interact. energy: 1.988 local terms energy: -159.164248 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: 4.818 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -814.519633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.519633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.519633 (E_RNA) where: Base-Base interactions energy: -553.660 where: short stacking energy: -243.663 Base-Backbone interact. energy: -1.784 local terms energy: -259.075763 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -769.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.458303 (E_RNA) where: Base-Base interactions energy: -516.316 where: short stacking energy: -221.889 Base-Backbone interact. energy: 0.210 local terms energy: -253.352404 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -773.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.936873 (E_RNA) where: Base-Base interactions energy: -522.874 where: short stacking energy: -247.741 Base-Backbone interact. energy: -0.744 local terms energy: -250.319268 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -694.610124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.610124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.610124 (E_RNA) where: Base-Base interactions energy: -471.638 where: short stacking energy: -210.274 Base-Backbone interact. energy: -1.746 local terms energy: -221.225989 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -648.369832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.369832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.369832 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -204.114 Base-Backbone interact. energy: 0.763 local terms energy: -226.436985 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -624.951705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.951705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.951705 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -192.620 Base-Backbone interact. energy: 0.554 local terms energy: -191.666861 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -38.823 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: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -514.024306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.024306 (E_RNA) where: Base-Base interactions energy: -327.292 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.067 local terms energy: -186.665367 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -614.639996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.639996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.639996 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -178.463 Base-Backbone interact. energy: 0.942 local terms energy: -222.958429 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -444.892529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.892529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892529 (E_RNA) where: Base-Base interactions energy: -268.923 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.925 local terms energy: -175.043935 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -250.114673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.114673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.114673 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -82.819 Base-Backbone interact. energy: -1.039 local terms energy: -141.825711 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -802.097292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.097292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.097292 (E_RNA) where: Base-Base interactions energy: -547.749 where: short stacking energy: -223.833 Base-Backbone interact. energy: -0.427 local terms energy: -253.920868 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -55.502 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -812.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.384873 (E_RNA) where: Base-Base interactions energy: -540.525 where: short stacking energy: -246.307 Base-Backbone interact. energy: -1.420 local terms energy: -270.439972 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -786.932064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.932064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.932064 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -252.341 Base-Backbone interact. energy: -1.016 local terms energy: -264.245795 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -65.744 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -700.386759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.386759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386759 (E_RNA) where: Base-Base interactions energy: -476.206 where: short stacking energy: -203.843 Base-Backbone interact. energy: -0.465 local terms energy: -223.716207 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -641.104843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.104843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.104843 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.493 local terms energy: -229.637770 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -616.295987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.295987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.295987 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -194.890 Base-Backbone interact. energy: 3.136 local terms energy: -204.615812 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -33.988 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -650.583979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.583979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.583979 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -202.184 Base-Backbone interact. energy: -0.456 local terms energy: -219.862726 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -47.625 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -508.333800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333800 (E_RNA) where: Base-Base interactions energy: -305.207 where: short stacking energy: -144.391 Base-Backbone interact. energy: 1.340 local terms energy: -204.467198 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -17.215 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -439.526264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.526264 (E_RNA) where: Base-Base interactions energy: -273.160 where: short stacking energy: -144.995 Base-Backbone interact. energy: 2.209 local terms energy: -168.575461 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -239.822729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.822729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.822729 (E_RNA) where: Base-Base interactions energy: -76.436 where: short stacking energy: -67.010 Base-Backbone interact. energy: -2.552 local terms energy: -160.834524 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -806.885060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.885060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.885060 (E_RNA) where: Base-Base interactions energy: -548.582 where: short stacking energy: -230.655 Base-Backbone interact. energy: 0.724 local terms energy: -259.027515 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -48.352 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: 21 Temperature: 0.950000 Total energy: -791.900159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.900159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.900159 (E_RNA) where: Base-Base interactions energy: -533.718 where: short stacking energy: -254.668 Base-Backbone interact. energy: -2.112 local terms energy: -256.070460 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -58.585 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -793.135553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.135553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.135553 (E_RNA) where: Base-Base interactions energy: -547.699 where: short stacking energy: -257.000 Base-Backbone interact. energy: 1.326 local terms energy: -246.762903 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -63.036 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -719.028621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.028621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.028621 (E_RNA) where: Base-Base interactions energy: -476.126 where: short stacking energy: -227.352 Base-Backbone interact. energy: -0.992 local terms energy: -241.910436 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -648.271503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.271503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.271503 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -191.081 Base-Backbone interact. energy: 0.270 local terms energy: -234.915179 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -47.836 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -661.841393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.841393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.841393 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -193.367 Base-Backbone interact. energy: -0.297 local terms energy: -245.210285 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -574.900441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900441 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -175.597 Base-Backbone interact. energy: 2.176 local terms energy: -214.436892 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -478.692159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692159 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.639 local terms energy: -194.149995 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -26.256 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -442.994839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.994839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.994839 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -119.005 Base-Backbone interact. energy: 1.519 local terms energy: -207.340596 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -306.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347855 (E_RNA) where: Base-Base interactions energy: -147.089 where: short stacking energy: -84.346 Base-Backbone interact. energy: 2.826 local terms energy: -162.085482 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -820.381348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.381348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.381348 (E_RNA) where: Base-Base interactions energy: -556.736 where: short stacking energy: -234.186 Base-Backbone interact. energy: -1.393 local terms energy: -262.252201 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -790.687755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.687755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.687755 (E_RNA) where: Base-Base interactions energy: -528.836 where: short stacking energy: -239.170 Base-Backbone interact. energy: -0.182 local terms energy: -261.669823 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -56.114 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -766.860652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.860652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.860652 (E_RNA) where: Base-Base interactions energy: -521.155 where: short stacking energy: -239.002 Base-Backbone interact. energy: 0.319 local terms energy: -246.024512 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -675.732939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.732939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.732939 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -215.353 Base-Backbone interact. energy: 0.397 local terms energy: -227.203424 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -644.611942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.611942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.611942 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -197.397 Base-Backbone interact. energy: 0.485 local terms energy: -228.340573 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -673.142270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.142270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.142270 (E_RNA) where: Base-Base interactions energy: -461.741 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.584 local terms energy: -210.817579 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -534.958076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.958076 (E_RNA) where: Base-Base interactions energy: -333.113 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.648 local terms energy: -201.196758 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -467.746440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.746440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.746440 (E_RNA) where: Base-Base interactions energy: -287.265 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.981 local terms energy: -179.499652 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -427.297700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.297700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.297700 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.481 local terms energy: -191.838690 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -308.231508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.231508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.231508 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.624 local terms energy: -131.847009 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -825.640250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.640250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.640250 (E_RNA) where: Base-Base interactions energy: -568.165 where: short stacking energy: -244.967 Base-Backbone interact. energy: -0.339 local terms energy: -257.136356 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -783.794011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.794011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.794011 (E_RNA) where: Base-Base interactions energy: -509.463 where: short stacking energy: -239.853 Base-Backbone interact. energy: -0.797 local terms energy: -273.534264 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -791.461904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.461904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.461904 (E_RNA) where: Base-Base interactions energy: -545.088 where: short stacking energy: -241.628 Base-Backbone interact. energy: -0.405 local terms energy: -245.969042 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -701.509135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.509135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509135 (E_RNA) where: Base-Base interactions energy: -458.880 where: short stacking energy: -223.680 Base-Backbone interact. energy: -1.507 local terms energy: -241.122001 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -660.131438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.131438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.131438 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -197.479 Base-Backbone interact. energy: -0.221 local terms energy: -223.538530 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -43.911 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: 23 Temperature: 1.150000 Total energy: -667.137820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.137820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.137820 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -213.133 Base-Backbone interact. energy: -1.094 local terms energy: -220.209573 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -561.681128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681128 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -165.457 Base-Backbone interact. energy: -1.101 local terms energy: -200.432482 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -474.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.692199 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -131.101 Base-Backbone interact. energy: 1.954 local terms energy: -204.286385 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -34.879 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -471.907186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.907186 (E_RNA) where: Base-Base interactions energy: -307.878 where: short stacking energy: -129.439 Base-Backbone interact. energy: 0.531 local terms energy: -164.559570 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -352.728321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.728321 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.988 local terms energy: -173.710287 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -811.120060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.120060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.120060 (E_RNA) where: Base-Base interactions energy: -546.691 where: short stacking energy: -259.976 Base-Backbone interact. energy: -1.266 local terms energy: -263.163656 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -60.437 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -810.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.701253 (E_RNA) where: Base-Base interactions energy: -575.315 where: short stacking energy: -241.668 Base-Backbone interact. energy: -0.538 local terms energy: -234.847707 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -58.788 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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -789.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.505990 (E_RNA) where: Base-Base interactions energy: -537.681 where: short stacking energy: -247.666 Base-Backbone interact. energy: -0.878 local terms energy: -250.946346 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -688.011916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.011916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.011916 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -213.124 Base-Backbone interact. energy: -1.615 local terms energy: -222.296503 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -47.878 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -712.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.898892 (E_RNA) where: Base-Base interactions energy: -454.624 where: short stacking energy: -221.662 Base-Backbone interact. energy: -1.132 local terms energy: -257.142953 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -60.770 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -651.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.360042 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -205.558 Base-Backbone interact. energy: -2.005 local terms energy: -235.517657 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -565.477557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477557 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -171.786 Base-Backbone interact. energy: -1.175 local terms energy: -222.057388 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -42.503 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -538.432392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432392 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -149.445 Base-Backbone interact. energy: -2.762 local terms energy: -186.752144 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -460.087211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.087211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087211 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -139.303 Base-Backbone interact. energy: -1.083 local terms energy: -171.905126 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -16.275 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -376.043754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043754 (E_RNA) where: Base-Base interactions energy: -198.960 where: short stacking energy: -119.860 Base-Backbone interact. energy: 0.972 local terms energy: -178.055250 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -808.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.930043 (E_RNA) where: Base-Base interactions energy: -533.218 where: short stacking energy: -253.250 Base-Backbone interact. energy: -2.237 local terms energy: -273.474290 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -793.586655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.586655 (E_RNA) where: Base-Base interactions energy: -527.333 where: short stacking energy: -229.442 Base-Backbone interact. energy: -1.740 local terms energy: -264.512819 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -777.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.220318 (E_RNA) where: Base-Base interactions energy: -531.225 where: short stacking energy: -228.612 Base-Backbone interact. energy: -1.064 local terms energy: -244.930673 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -702.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.284513 (E_RNA) where: Base-Base interactions energy: -466.062 where: short stacking energy: -217.655 Base-Backbone interact. energy: -0.880 local terms energy: -235.341846 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -682.575696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.575696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.575696 (E_RNA) where: Base-Base interactions energy: -462.630 where: short stacking energy: -214.393 Base-Backbone interact. energy: -0.467 local terms energy: -219.478383 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -685.248040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.248040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.248040 (E_RNA) where: Base-Base interactions energy: -456.887 where: short stacking energy: -226.353 Base-Backbone interact. energy: -1.276 local terms energy: -227.084865 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -535.329096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.329096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329096 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -167.273 Base-Backbone interact. energy: 1.647 local terms energy: -213.577430 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -38.062 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -580.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678964 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.584 local terms energy: -184.062917 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -26.886 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -457.937902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.937902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.937902 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.623 local terms energy: -168.081317 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -350.710156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710156 (E_RNA) where: Base-Base interactions energy: -204.525 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.456 local terms energy: -145.729653 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -834.671788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.671788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.671788 (E_RNA) where: Base-Base interactions energy: -564.309 where: short stacking energy: -258.269 Base-Backbone interact. energy: -0.377 local terms energy: -269.985778 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -821.984876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.984876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.984876 (E_RNA) where: Base-Base interactions energy: -556.954 where: short stacking energy: -253.530 Base-Backbone interact. energy: -0.415 local terms energy: -264.615742 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -785.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.221337 (E_RNA) where: Base-Base interactions energy: -528.937 where: short stacking energy: -247.801 Base-Backbone interact. energy: -2.985 local terms energy: -253.299678 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -68.440 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: 26 Temperature: 1.050000 Total energy: -712.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.955862 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -216.640 Base-Backbone interact. energy: -1.960 local terms energy: -255.866686 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -694.054772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.054772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.054772 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -204.477 Base-Backbone interact. energy: 0.170 local terms energy: -249.260623 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -676.112657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.112657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.112657 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -209.560 Base-Backbone interact. energy: -3.136 local terms energy: -198.362830 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -616.599514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.599514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.599514 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -173.999 Base-Backbone interact. energy: -2.366 local terms energy: -200.755115 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -523.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528221 (E_RNA) where: Base-Base interactions energy: -342.402 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.523 local terms energy: -180.602806 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -453.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.389486 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -136.105 Base-Backbone interact. energy: -3.657 local terms energy: -171.285064 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -367.062943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.062943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062943 (E_RNA) where: Base-Base interactions energy: -219.019 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.783 local terms energy: -147.260611 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -835.767390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.767390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.767390 (E_RNA) where: Base-Base interactions energy: -556.129 where: short stacking energy: -261.348 Base-Backbone interact. energy: -1.898 local terms energy: -277.741239 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -829.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.560165 (E_RNA) where: Base-Base interactions energy: -563.860 where: short stacking energy: -255.819 Base-Backbone interact. energy: 1.702 local terms energy: -267.401464 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -777.717661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.717661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.717661 (E_RNA) where: Base-Base interactions energy: -531.333 where: short stacking energy: -226.828 Base-Backbone interact. energy: -1.368 local terms energy: -245.016692 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -719.929543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.929543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.929543 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -240.114 Base-Backbone interact. energy: -0.633 local terms energy: -244.073870 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -62.434 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -685.448531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.448531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.448531 (E_RNA) where: Base-Base interactions energy: -470.275 where: short stacking energy: -231.932 Base-Backbone interact. energy: -1.510 local terms energy: -213.663193 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -55.742 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: 27 Temperature: 1.150000 Total energy: -689.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.792263 (E_RNA) where: Base-Base interactions energy: -479.469 where: short stacking energy: -201.019 Base-Backbone interact. energy: -0.986 local terms energy: -209.337339 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -39.835 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -612.014271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014271 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.746 local terms energy: -201.121669 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -560.235981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235981 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -157.007 Base-Backbone interact. energy: -2.219 local terms energy: -193.320331 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -34.927 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -474.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210041 (E_RNA) where: Base-Base interactions energy: -293.400 where: short stacking energy: -136.944 Base-Backbone interact. energy: -1.875 local terms energy: -178.934913 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -26.314 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: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -340.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029754 (E_RNA) where: Base-Base interactions energy: -178.252 where: short stacking energy: -97.539 Base-Backbone interact. energy: 1.980 local terms energy: -163.757472 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -22.655 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -831.826366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.826366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.826366 (E_RNA) where: Base-Base interactions energy: -567.165 where: short stacking energy: -265.710 Base-Backbone interact. energy: 0.439 local terms energy: -265.099659 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -819.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.134797 (E_RNA) where: Base-Base interactions energy: -553.828 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.042 local terms energy: -264.265103 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -790.364565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.364565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.364565 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -242.431 Base-Backbone interact. energy: -3.958 local terms energy: -255.060370 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -64.097 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -734.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.339018 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -231.041 Base-Backbone interact. energy: -0.540 local terms energy: -259.615175 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -717.009253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.009253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.009253 (E_RNA) where: Base-Base interactions energy: -481.117 where: short stacking energy: -207.759 Base-Backbone interact. energy: 0.445 local terms energy: -236.337686 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -54.965 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -639.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.269973 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -190.628 Base-Backbone interact. energy: -1.094 local terms energy: -209.346681 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -635.766522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.766522 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -192.588 Base-Backbone interact. energy: 1.335 local terms energy: -201.018886 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -37.081 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -569.656535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656535 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -176.443 Base-Backbone interact. energy: 2.108 local terms energy: -204.709459 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -471.619039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619039 (E_RNA) where: Base-Base interactions energy: -308.993 where: short stacking energy: -121.647 Base-Backbone interact. energy: 1.359 local terms energy: -163.985391 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -12.145 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -336.762319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.762319 (E_RNA) where: Base-Base interactions energy: -182.045 where: short stacking energy: -108.764 Base-Backbone interact. energy: 0.463 local terms energy: -155.180809 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -4.954 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -825.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.256771 (E_RNA) where: Base-Base interactions energy: -553.542 where: short stacking energy: -251.184 Base-Backbone interact. energy: -1.671 local terms energy: -270.043608 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -810.465843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.465843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.465843 (E_RNA) where: Base-Base interactions energy: -549.105 where: short stacking energy: -254.456 Base-Backbone interact. energy: -0.859 local terms energy: -260.501883 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -791.114011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.114011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.114011 (E_RNA) where: Base-Base interactions energy: -533.071 where: short stacking energy: -238.746 Base-Backbone interact. energy: 2.097 local terms energy: -260.140063 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -67.123 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -761.224948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.224948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.224948 (E_RNA) where: Base-Base interactions energy: -507.866 where: short stacking energy: -230.756 Base-Backbone interact. energy: -0.971 local terms energy: -252.388082 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -702.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.117981 (E_RNA) where: Base-Base interactions energy: -465.710 where: short stacking energy: -226.446 Base-Backbone interact. energy: -0.926 local terms energy: -235.482177 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -668.982387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.982387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.982387 (E_RNA) where: Base-Base interactions energy: -460.186 where: short stacking energy: -201.350 Base-Backbone interact. energy: 2.217 local terms energy: -211.013402 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -617.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653490 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -199.272 Base-Backbone interact. energy: 0.184 local terms energy: -202.994752 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -580.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835091 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.521 local terms energy: -212.897201 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -51.630 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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -456.345412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.345412 (E_RNA) where: Base-Base interactions energy: -272.057 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.962 local terms energy: -183.325711 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -11.618 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -350.871856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.871856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.871856 (E_RNA) where: Base-Base interactions energy: -181.766 where: short stacking energy: -109.601 Base-Backbone interact. energy: 0.108 local terms energy: -169.214509 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -817.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.341175 (E_RNA) where: Base-Base interactions energy: -562.529 where: short stacking energy: -242.262 Base-Backbone interact. energy: -0.181 local terms energy: -254.631644 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -70.323 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -821.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.689579 (E_RNA) where: Base-Base interactions energy: -552.274 where: short stacking energy: -251.747 Base-Backbone interact. energy: -1.036 local terms energy: -268.379659 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -67.061 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -788.019031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.019031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.019031 (E_RNA) where: Base-Base interactions energy: -552.664 where: short stacking energy: -254.265 Base-Backbone interact. energy: -2.092 local terms energy: -233.262035 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -774.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.127976 (E_RNA) where: Base-Base interactions energy: -527.643 where: short stacking energy: -213.931 Base-Backbone interact. energy: -0.951 local terms energy: -245.533453 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -710.982165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.982165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.982165 (E_RNA) where: Base-Base interactions energy: -468.443 where: short stacking energy: -207.551 Base-Backbone interact. energy: -1.525 local terms energy: -241.014201 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -664.056672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.056672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.056672 (E_RNA) where: Base-Base interactions energy: -449.814 where: short stacking energy: -213.928 Base-Backbone interact. energy: -1.182 local terms energy: -213.060894 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -607.883384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883384 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.868 local terms energy: -210.751557 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -588.134915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134915 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.347 local terms energy: -203.144292 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -482.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531754 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -136.822 Base-Backbone interact. energy: -1.597 local terms energy: -205.964411 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -31.650 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -335.388151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.388151 (E_RNA) where: Base-Base interactions energy: -167.057 where: short stacking energy: -103.741 Base-Backbone interact. energy: -1.449 local terms energy: -166.882051 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -12.431 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -841.806600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.806600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.806600 (E_RNA) where: Base-Base interactions energy: -584.324 where: short stacking energy: -263.082 Base-Backbone interact. energy: -1.026 local terms energy: -256.456334 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -826.623924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.623924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.623924 (E_RNA) where: Base-Base interactions energy: -549.508 where: short stacking energy: -250.906 Base-Backbone interact. energy: 0.743 local terms energy: -277.858184 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -78.631 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -759.535716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.535716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.535716 (E_RNA) where: Base-Base interactions energy: -532.963 where: short stacking energy: -244.922 Base-Backbone interact. energy: -0.130 local terms energy: -226.443472 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -752.388952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.388952 (E_RNA) where: Base-Base interactions energy: -515.139 where: short stacking energy: -218.667 Base-Backbone interact. energy: -2.271 local terms energy: -234.978874 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -685.043639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.043639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.043639 (E_RNA) where: Base-Base interactions energy: -469.242 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.362 local terms energy: -215.439734 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -666.123344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.123344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.123344 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -215.989 Base-Backbone interact. energy: 5.514 local terms energy: -234.997787 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -55.078 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -597.030679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030679 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -189.891 Base-Backbone interact. energy: 1.373 local terms energy: -198.582192 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -590.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115952 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -176.436 Base-Backbone interact. energy: 1.015 local terms energy: -200.404557 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -35.182 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -446.789610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.789610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.789610 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.104 local terms energy: -165.169039 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -18.299 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -341.646146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.646146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.646146 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.318 local terms energy: -148.341829 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -847.648609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.648609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.648609 (E_RNA) where: Base-Base interactions energy: -578.873 where: short stacking energy: -263.743 Base-Backbone interact. energy: -0.408 local terms energy: -268.367454 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -859.014213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.014213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.014213 (E_RNA) where: Base-Base interactions energy: -592.694 where: short stacking energy: -277.565 Base-Backbone interact. energy: 0.340 local terms energy: -266.660013 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -774.801977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.801977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.801977 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -250.613 Base-Backbone interact. energy: 1.439 local terms energy: -246.109290 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -752.624342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.624342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.624342 (E_RNA) where: Base-Base interactions energy: -529.795 where: short stacking energy: -221.764 Base-Backbone interact. energy: -1.304 local terms energy: -221.525762 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -761.280709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.280709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.280709 (E_RNA) where: Base-Base interactions energy: -502.610 where: short stacking energy: -233.484 Base-Backbone interact. energy: 0.802 local terms energy: -259.472534 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -66.673 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: 32 Temperature: 1.150000 Total energy: -649.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.967360 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -188.072 Base-Backbone interact. energy: -0.815 local terms energy: -214.024393 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -38.360 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -615.675259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.675259 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -183.512 Base-Backbone interact. energy: -0.384 local terms energy: -209.980548 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -40.669 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -553.224450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.224450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224450 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.701 local terms energy: -203.094756 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -442.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.765617 (E_RNA) where: Base-Base interactions energy: -272.535 where: short stacking energy: -142.208 Base-Backbone interact. energy: 0.203 local terms energy: -170.433359 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -317.679941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679941 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.887 local terms energy: -158.170764 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -835.976792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.976792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.976792 (E_RNA) where: Base-Base interactions energy: -576.642 where: short stacking energy: -259.685 Base-Backbone interact. energy: 0.412 local terms energy: -259.746481 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -63.109 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -844.726952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.726952 (E_RNA) where: Base-Base interactions energy: -579.594 where: short stacking energy: -265.607 Base-Backbone interact. energy: -1.479 local terms energy: -263.654638 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -773.093827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.093827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.093827 (E_RNA) where: Base-Base interactions energy: -528.532 where: short stacking energy: -235.299 Base-Backbone interact. energy: -1.302 local terms energy: -243.259876 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -65.718 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: 33 Temperature: 1.050000 Total energy: -759.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.891982 (E_RNA) where: Base-Base interactions energy: -528.220 where: short stacking energy: -247.841 Base-Backbone interact. energy: -0.437 local terms energy: -231.235246 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -738.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397559 (E_RNA) where: Base-Base interactions energy: -480.363 where: short stacking energy: -233.337 Base-Backbone interact. energy: -1.053 local terms energy: -256.981186 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -666.014272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.014272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.014272 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -204.092 Base-Backbone interact. energy: -3.317 local terms energy: -224.117468 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.107 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -601.656289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656289 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -184.032 Base-Backbone interact. energy: -1.129 local terms energy: -213.495988 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -45.460 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -579.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962716 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -159.340 Base-Backbone interact. energy: -1.517 local terms energy: -188.355549 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -31.219 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: 33 Temperature: 1.300000 Total energy: -423.281330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.281330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.281330 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -139.057 Base-Backbone interact. energy: 3.628 local terms energy: -178.101977 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -343.087513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.087513 (E_RNA) where: Base-Base interactions energy: -184.884 where: short stacking energy: -93.066 Base-Backbone interact. energy: 0.056 local terms energy: -158.259466 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -851.685054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.685054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.685054 (E_RNA) where: Base-Base interactions energy: -589.240 where: short stacking energy: -248.859 Base-Backbone interact. energy: -0.523 local terms energy: -261.922047 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -68.476 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -823.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.043731 (E_RNA) where: Base-Base interactions energy: -552.110 where: short stacking energy: -250.240 Base-Backbone interact. energy: 0.580 local terms energy: -271.513709 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -756.662882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.662882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.662882 (E_RNA) where: Base-Base interactions energy: -499.746 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.557 local terms energy: -256.359879 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -66.125 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -773.536229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.536229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.536229 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -228.144 Base-Backbone interact. energy: 1.042 local terms energy: -246.654416 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -721.193938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.193938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.193938 (E_RNA) where: Base-Base interactions energy: -502.057 where: short stacking energy: -191.700 Base-Backbone interact. energy: -3.274 local terms energy: -215.863278 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -724.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.008809 (E_RNA) where: Base-Base interactions energy: -478.316 where: short stacking energy: -228.720 Base-Backbone interact. energy: -2.027 local terms energy: -243.665405 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -61.198 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -615.216831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.216831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.216831 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.597 local terms energy: -216.554710 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -564.954232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954232 (E_RNA) where: Base-Base interactions energy: -371.355 where: short stacking energy: -193.899 Base-Backbone interact. energy: 2.764 local terms energy: -196.363492 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -413.146815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.146815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146815 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -114.701 Base-Backbone interact. energy: 2.757 local terms energy: -179.887388 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -328.183462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183462 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -97.217 Base-Backbone interact. energy: -2.089 local terms energy: -155.259206 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -25.882 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -870.869505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.869505 (E_RNA) where: Base-Base interactions energy: -586.810 where: short stacking energy: -257.195 Base-Backbone interact. energy: -2.976 local terms energy: -281.083659 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -835.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.804112 (E_RNA) where: Base-Base interactions energy: -581.918 where: short stacking energy: -253.110 Base-Backbone interact. energy: -1.795 local terms energy: -252.090852 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -732.301318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.301318 (E_RNA) where: Base-Base interactions energy: -502.742 where: short stacking energy: -230.843 Base-Backbone interact. energy: -1.504 local terms energy: -228.055700 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -777.657122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.657122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.657122 (E_RNA) where: Base-Base interactions energy: -519.925 where: short stacking energy: -245.320 Base-Backbone interact. energy: -0.785 local terms energy: -256.947077 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -717.159418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.159418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.159418 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -194.227 Base-Backbone interact. energy: -0.191 local terms energy: -219.541044 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -700.836687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.836687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.836687 (E_RNA) where: Base-Base interactions energy: -479.965 where: short stacking energy: -217.597 Base-Backbone interact. energy: -1.984 local terms energy: -218.887735 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -633.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.280445 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -174.303 Base-Backbone interact. energy: -1.710 local terms energy: -202.256547 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -554.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784036 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -178.318 Base-Backbone interact. energy: -1.469 local terms energy: -191.685740 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -387.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.814779 (E_RNA) where: Base-Base interactions energy: -223.270 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.162 local terms energy: -164.382234 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -386.471294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.471294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.471294 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -115.794 Base-Backbone interact. energy: -1.552 local terms energy: -165.065834 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.907 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -848.921987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.921987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.921987 (E_RNA) where: Base-Base interactions energy: -580.041 where: short stacking energy: -264.444 Base-Backbone interact. energy: -1.302 local terms energy: -267.579235 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -65.421 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: 36 Temperature: 0.950000 Total energy: -832.511074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.511074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.511074 (E_RNA) where: Base-Base interactions energy: -563.608 where: short stacking energy: -251.134 Base-Backbone interact. energy: -4.107 local terms energy: -264.796807 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -66.418 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -763.153040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.153040 (E_RNA) where: Base-Base interactions energy: -505.778 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.799 local terms energy: -256.576203 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -704.457199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.457199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.457199 (E_RNA) where: Base-Base interactions energy: -470.590 where: short stacking energy: -222.530 Base-Backbone interact. energy: -1.267 local terms energy: -232.599999 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -705.841503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.841503 (E_RNA) where: Base-Base interactions energy: -498.178 where: short stacking energy: -203.811 Base-Backbone interact. energy: -1.758 local terms energy: -205.905615 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -686.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.778984 (E_RNA) where: Base-Base interactions energy: -469.805 where: short stacking energy: -212.276 Base-Backbone interact. energy: -1.324 local terms energy: -215.649938 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -651.202114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.202114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.202114 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -188.832 Base-Backbone interact. energy: -1.288 local terms energy: -199.005104 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -563.340339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340339 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -171.549 Base-Backbone interact. energy: -1.811 local terms energy: -188.971309 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -430.099495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.099495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.099495 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -134.510 Base-Backbone interact. energy: -1.779 local terms energy: -159.639122 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -376.603454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.603454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.603454 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.415 local terms energy: -159.671272 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -866.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.121742 (E_RNA) where: Base-Base interactions energy: -587.508 where: short stacking energy: -259.999 Base-Backbone interact. energy: -0.941 local terms energy: -277.672462 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -828.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.761580 (E_RNA) where: Base-Base interactions energy: -559.829 where: short stacking energy: -259.008 Base-Backbone interact. energy: -1.239 local terms energy: -267.692646 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -70.634 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -752.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.903913 (E_RNA) where: Base-Base interactions energy: -511.291 where: short stacking energy: -240.192 Base-Backbone interact. energy: -0.648 local terms energy: -240.965840 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -744.094170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.094170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094170 (E_RNA) where: Base-Base interactions energy: -509.523 where: short stacking energy: -218.995 Base-Backbone interact. energy: -0.938 local terms energy: -233.633959 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -51.476 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -713.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.955373 (E_RNA) where: Base-Base interactions energy: -494.188 where: short stacking energy: -197.511 Base-Backbone interact. energy: 1.004 local terms energy: -220.771825 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -726.717831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.717831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.717831 (E_RNA) where: Base-Base interactions energy: -512.313 where: short stacking energy: -215.681 Base-Backbone interact. energy: -1.463 local terms energy: -212.941865 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -57.107 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -711.064827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.064827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.064827 (E_RNA) where: Base-Base interactions energy: -488.168 where: short stacking energy: -193.112 Base-Backbone interact. energy: -0.847 local terms energy: -222.049691 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -554.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745510 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -158.769 Base-Backbone interact. energy: 1.596 local terms energy: -186.740670 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -31.286 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: 37 Temperature: 1.300000 Total energy: -486.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.016532 (E_RNA) where: Base-Base interactions energy: -303.516 where: short stacking energy: -146.760 Base-Backbone interact. energy: 0.403 local terms energy: -182.903228 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -29.084 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: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -425.242827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.242827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.242827 (E_RNA) where: Base-Base interactions energy: -269.769 where: short stacking energy: -119.471 Base-Backbone interact. energy: -1.395 local terms energy: -154.078330 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -20.762 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -859.507080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.507080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.507080 (E_RNA) where: Base-Base interactions energy: -581.375 where: short stacking energy: -267.600 Base-Backbone interact. energy: 1.433 local terms energy: -279.565058 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -817.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.144817 (E_RNA) where: Base-Base interactions energy: -569.128 where: short stacking energy: -273.577 Base-Backbone interact. energy: -0.935 local terms energy: -247.081554 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -70.901 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -769.637805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.637805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.637805 (E_RNA) where: Base-Base interactions energy: -507.532 where: short stacking energy: -210.066 Base-Backbone interact. energy: 2.924 local terms energy: -265.029947 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -748.431893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.431893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.431893 (E_RNA) where: Base-Base interactions energy: -508.372 where: short stacking energy: -215.288 Base-Backbone interact. energy: -1.869 local terms energy: -238.190882 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -47.016 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -713.884646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.884646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.884646 (E_RNA) where: Base-Base interactions energy: -503.559 where: short stacking energy: -209.481 Base-Backbone interact. energy: -0.068 local terms energy: -210.257435 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -686.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.239943 (E_RNA) where: Base-Base interactions energy: -460.205 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.932 local terms energy: -225.103002 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -39.489 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -648.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.027040 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -187.855 Base-Backbone interact. energy: -2.274 local terms energy: -214.305460 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -531.850207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.850207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850207 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.218 local terms energy: -170.651889 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -446.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.163677 (E_RNA) where: Base-Base interactions energy: -270.732 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.421 local terms energy: -175.010379 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -486.859545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859545 (E_RNA) where: Base-Base interactions energy: -297.567 where: short stacking energy: -160.495 Base-Backbone interact. energy: 1.347 local terms energy: -190.639926 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -875.185109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.185109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185109 (E_RNA) where: Base-Base interactions energy: -595.198 where: short stacking energy: -262.457 Base-Backbone interact. energy: -0.048 local terms energy: -279.938994 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -789.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.034388 (E_RNA) where: Base-Base interactions energy: -536.307 where: short stacking energy: -258.602 Base-Backbone interact. energy: -1.062 local terms energy: -251.665422 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -760.365858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.365858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.365858 (E_RNA) where: Base-Base interactions energy: -524.846 where: short stacking energy: -231.662 Base-Backbone interact. energy: -0.798 local terms energy: -234.721657 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -51.490 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -734.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.098262 (E_RNA) where: Base-Base interactions energy: -490.671 where: short stacking energy: -217.822 Base-Backbone interact. energy: -0.362 local terms energy: -243.064754 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -716.446772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.446772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.446772 (E_RNA) where: Base-Base interactions energy: -488.382 where: short stacking energy: -218.184 Base-Backbone interact. energy: -1.648 local terms energy: -226.416420 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -671.446125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.446125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.446125 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -200.896 Base-Backbone interact. energy: -1.043 local terms energy: -229.482923 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -675.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.984544 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -193.887 Base-Backbone interact. energy: 0.849 local terms energy: -208.614307 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.586 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -554.346479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346479 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.064 local terms energy: -191.304371 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -497.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.535428 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -155.804 Base-Backbone interact. energy: 1.632 local terms energy: -171.960041 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -506.580970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.580970 (E_RNA) where: Base-Base interactions energy: -320.222 where: short stacking energy: -141.675 Base-Backbone interact. energy: -1.232 local terms energy: -185.126718 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -868.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.575042 (E_RNA) where: Base-Base interactions energy: -610.603 where: short stacking energy: -267.147 Base-Backbone interact. energy: -0.999 local terms energy: -256.972998 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -815.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.445868 (E_RNA) where: Base-Base interactions energy: -552.582 where: short stacking energy: -246.307 Base-Backbone interact. energy: -2.016 local terms energy: -260.847303 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -61.913 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -746.566899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.566899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.566899 (E_RNA) where: Base-Base interactions energy: -513.283 where: short stacking energy: -226.372 Base-Backbone interact. energy: -1.437 local terms energy: -231.846881 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.544 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -729.821093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.821093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.821093 (E_RNA) where: Base-Base interactions energy: -504.482 where: short stacking energy: -208.283 Base-Backbone interact. energy: -3.554 local terms energy: -221.785410 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -748.248726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.248726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.248726 (E_RNA) where: Base-Base interactions energy: -516.862 where: short stacking energy: -232.933 Base-Backbone interact. energy: -1.145 local terms energy: -230.240954 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -56.987 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: 40 Temperature: 1.150000 Total energy: -683.006552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.006552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.006552 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -213.100 Base-Backbone interact. energy: -1.249 local terms energy: -232.325478 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -658.594416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.594416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.594416 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -184.489 Base-Backbone interact. energy: -1.336 local terms energy: -219.358881 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -578.610562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610562 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.253 local terms energy: -205.729586 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -41.453 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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -505.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263245 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -153.996 Base-Backbone interact. energy: -1.525 local terms energy: -191.773669 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -435.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.325996 (E_RNA) where: Base-Base interactions energy: -278.878 where: short stacking energy: -115.016 Base-Backbone interact. energy: 0.007 local terms energy: -156.455682 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -871.669542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.669542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.669542 (E_RNA) where: Base-Base interactions energy: -602.871 where: short stacking energy: -264.931 Base-Backbone interact. energy: 1.000 local terms energy: -269.798046 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -820.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.617617 (E_RNA) where: Base-Base interactions energy: -563.701 where: short stacking energy: -252.405 Base-Backbone interact. energy: -0.518 local terms energy: -256.398848 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -753.543884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.543884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.543884 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -230.185 Base-Backbone interact. energy: -2.936 local terms energy: -258.961729 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -727.715235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.715235 (E_RNA) where: Base-Base interactions energy: -480.084 where: short stacking energy: -223.640 Base-Backbone interact. energy: 1.113 local terms energy: -248.743826 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -763.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.048859 (E_RNA) where: Base-Base interactions energy: -520.648 where: short stacking energy: -219.147 Base-Backbone interact. energy: -0.541 local terms energy: -241.859883 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -671.012617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.012617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.012617 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -209.187 Base-Backbone interact. energy: -1.039 local terms energy: -228.027834 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -49.656 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -663.873426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.873426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.873426 (E_RNA) where: Base-Base interactions energy: -451.515 where: short stacking energy: -196.082 Base-Backbone interact. energy: 2.014 local terms energy: -214.372460 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -563.730667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730667 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.411 local terms energy: -184.744892 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -553.659588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659588 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -168.543 Base-Backbone interact. energy: -1.476 local terms energy: -206.986125 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -381.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.455641 (E_RNA) where: Base-Base interactions energy: -227.008 where: short stacking energy: -103.688 Base-Backbone interact. energy: 0.417 local terms energy: -154.864892 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -21.375 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -848.435481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.435481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.435481 (E_RNA) where: Base-Base interactions energy: -583.013 where: short stacking energy: -258.954 Base-Backbone interact. energy: -0.499 local terms energy: -264.923291 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -790.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.847287 (E_RNA) where: Base-Base interactions energy: -543.739 where: short stacking energy: -224.881 Base-Backbone interact. energy: 0.133 local terms energy: -247.241267 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -56.424 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -740.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.046198 (E_RNA) where: Base-Base interactions energy: -500.735 where: short stacking energy: -238.133 Base-Backbone interact. energy: -0.413 local terms energy: -238.898703 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -54.326 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -737.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.860646 (E_RNA) where: Base-Base interactions energy: -486.332 where: short stacking energy: -212.747 Base-Backbone interact. energy: -0.866 local terms energy: -250.662418 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -757.133929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.133929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.133929 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -216.972 Base-Backbone interact. energy: -2.958 local terms energy: -241.307880 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -698.344897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.344897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.344897 (E_RNA) where: Base-Base interactions energy: -455.656 where: short stacking energy: -220.089 Base-Backbone interact. energy: -1.468 local terms energy: -241.221045 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -625.305707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.305707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.305707 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -175.752 Base-Backbone interact. energy: 0.001 local terms energy: -199.820536 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -32.069 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -573.742322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742322 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -191.736 Base-Backbone interact. energy: 6.453 local terms energy: -201.402400 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -389.789594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.789594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789594 (E_RNA) where: Base-Base interactions energy: -219.687 where: short stacking energy: -128.757 Base-Backbone interact. energy: 0.406 local terms energy: -170.508640 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -479.309139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.309139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309139 (E_RNA) where: Base-Base interactions energy: -299.990 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.757 local terms energy: -178.562957 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -862.887090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.887090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.887090 (E_RNA) where: Base-Base interactions energy: -586.304 where: short stacking energy: -252.693 Base-Backbone interact. energy: 0.515 local terms energy: -277.097682 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -66.297 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -790.067650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.067650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.067650 (E_RNA) where: Base-Base interactions energy: -533.523 where: short stacking energy: -255.835 Base-Backbone interact. energy: -0.690 local terms energy: -255.854796 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -736.681014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.681014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.681014 (E_RNA) where: Base-Base interactions energy: -489.795 where: short stacking energy: -235.993 Base-Backbone interact. energy: -0.309 local terms energy: -246.576483 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -787.079728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.079728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.079728 (E_RNA) where: Base-Base interactions energy: -547.486 where: short stacking energy: -240.140 Base-Backbone interact. energy: 1.349 local terms energy: -240.942427 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -711.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.573166 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -213.854 Base-Backbone interact. energy: -0.411 local terms energy: -230.150017 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -646.714109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.714109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.714109 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -187.344 Base-Backbone interact. energy: -1.105 local terms energy: -205.486710 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -643.451571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.451571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.451571 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -184.911 Base-Backbone interact. energy: -3.063 local terms energy: -227.792046 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -38.381 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -525.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971031 (E_RNA) where: Base-Base interactions energy: -336.236 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.229 local terms energy: -189.506024 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -395.921978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.921978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.921978 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -130.057 Base-Backbone interact. energy: 2.472 local terms energy: -175.497908 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -430.611005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.611005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.611005 (E_RNA) where: Base-Base interactions energy: -266.407 where: short stacking energy: -134.438 Base-Backbone interact. energy: 0.454 local terms energy: -164.657639 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -16.893 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -875.068878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.068878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.068878 (E_RNA) where: Base-Base interactions energy: -591.590 where: short stacking energy: -251.585 Base-Backbone interact. energy: -0.086 local terms energy: -283.392198 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -806.266595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.266595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.266595 (E_RNA) where: Base-Base interactions energy: -534.819 where: short stacking energy: -247.238 Base-Backbone interact. energy: -0.870 local terms energy: -270.577653 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -762.175384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.175384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.175384 (E_RNA) where: Base-Base interactions energy: -517.229 where: short stacking energy: -257.634 Base-Backbone interact. energy: 2.693 local terms energy: -247.639774 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -783.138995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.138995 (E_RNA) where: Base-Base interactions energy: -529.252 where: short stacking energy: -229.429 Base-Backbone interact. energy: -2.077 local terms energy: -251.810115 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -60.461 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -731.194062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.194062 (E_RNA) where: Base-Base interactions energy: -492.351 where: short stacking energy: -220.746 Base-Backbone interact. energy: -0.340 local terms energy: -238.503738 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -59.023 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -681.789588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.789588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.789588 (E_RNA) where: Base-Base interactions energy: -482.065 where: short stacking energy: -199.704 Base-Backbone interact. energy: -0.913 local terms energy: -198.811614 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -667.905904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.905904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.905904 (E_RNA) where: Base-Base interactions energy: -457.236 where: short stacking energy: -193.627 Base-Backbone interact. energy: 0.085 local terms energy: -210.754574 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -43.531 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -549.482697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.482697 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -160.970 Base-Backbone interact. energy: 0.420 local terms energy: -179.390557 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -548.599682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.599682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599682 (E_RNA) where: Base-Base interactions energy: -354.694 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.999 local terms energy: -192.907306 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -377.285534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285534 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -107.810 Base-Backbone interact. energy: -1.215 local terms energy: -172.102337 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -873.280042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.280042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.280042 (E_RNA) where: Base-Base interactions energy: -607.523 where: short stacking energy: -257.581 Base-Backbone interact. energy: 3.153 local terms energy: -268.909973 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -802.714728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.714728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.714728 (E_RNA) where: Base-Base interactions energy: -534.499 where: short stacking energy: -260.348 Base-Backbone interact. energy: -0.456 local terms energy: -267.760052 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -745.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.388587 (E_RNA) where: Base-Base interactions energy: -503.275 where: short stacking energy: -225.926 Base-Backbone interact. energy: 2.594 local terms energy: -244.707477 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -52.944 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -795.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.773938 (E_RNA) where: Base-Base interactions energy: -532.917 where: short stacking energy: -233.724 Base-Backbone interact. energy: -0.277 local terms energy: -262.580268 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -758.728284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.728284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.728284 (E_RNA) where: Base-Base interactions energy: -526.275 where: short stacking energy: -242.208 Base-Backbone interact. energy: 2.054 local terms energy: -234.507245 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -69.723 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -704.679010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.679010 (E_RNA) where: Base-Base interactions energy: -487.167 where: short stacking energy: -206.307 Base-Backbone interact. energy: -1.579 local terms energy: -215.932388 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -647.317945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.317945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317945 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -181.607 Base-Backbone interact. energy: 0.333 local terms energy: -237.599471 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -47.765 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -561.190293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190293 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -158.776 Base-Backbone interact. energy: -1.655 local terms energy: -200.187340 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -547.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664780 (E_RNA) where: Base-Base interactions energy: -341.316 where: short stacking energy: -146.696 Base-Backbone interact. energy: -1.929 local terms energy: -204.420289 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -29.278 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -340.526193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.526193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.526193 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.841 local terms energy: -166.633426 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -881.398591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.398591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.398591 (E_RNA) where: Base-Base interactions energy: -607.211 where: short stacking energy: -251.401 Base-Backbone interact. energy: -1.579 local terms energy: -272.608656 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -808.949714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.949714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.949714 (E_RNA) where: Base-Base interactions energy: -546.792 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.889 local terms energy: -261.268296 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -809.131680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.131680 (E_RNA) where: Base-Base interactions energy: -549.957 where: short stacking energy: -243.113 Base-Backbone interact. energy: 0.983 local terms energy: -260.156972 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -734.493260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.493260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.493260 (E_RNA) where: Base-Base interactions energy: -484.402 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.401 local terms energy: -249.689654 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -793.222080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.222080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.222080 (E_RNA) where: Base-Base interactions energy: -550.015 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.339 local terms energy: -242.868132 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -68.724 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -673.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.683369 (E_RNA) where: Base-Base interactions energy: -457.649 where: short stacking energy: -181.944 Base-Backbone interact. energy: -2.242 local terms energy: -213.791924 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -36.609 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -645.770207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.770207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.770207 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -193.631 Base-Backbone interact. energy: -1.013 local terms energy: -208.942266 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -581.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909877 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -169.534 Base-Backbone interact. energy: -1.866 local terms energy: -185.117887 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -486.145321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.145321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.145321 (E_RNA) where: Base-Base interactions energy: -291.351 where: short stacking energy: -142.314 Base-Backbone interact. energy: 0.162 local terms energy: -194.955883 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -322.837450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.837450 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -106.553 Base-Backbone interact. energy: -1.244 local terms energy: -162.275332 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -877.175124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.175124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.175124 (E_RNA) where: Base-Base interactions energy: -609.374 where: short stacking energy: -279.491 Base-Backbone interact. energy: -1.557 local terms energy: -266.244895 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -829.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.049298 (E_RNA) where: Base-Base interactions energy: -565.381 where: short stacking energy: -245.834 Base-Backbone interact. energy: -1.632 local terms energy: -262.036230 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -66.467 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -806.042540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.042540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.042540 (E_RNA) where: Base-Base interactions energy: -552.015 where: short stacking energy: -247.083 Base-Backbone interact. energy: -1.259 local terms energy: -252.767662 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -814.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.720868 (E_RNA) where: Base-Base interactions energy: -562.187 where: short stacking energy: -230.783 Base-Backbone interact. energy: -0.796 local terms energy: -251.738752 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -61.870 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -710.884920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.884920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.884920 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -205.497 Base-Backbone interact. energy: -0.545 local terms energy: -233.637197 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -725.079524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.079524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.079524 (E_RNA) where: Base-Base interactions energy: -503.017 where: short stacking energy: -218.262 Base-Backbone interact. energy: -2.623 local terms energy: -219.439843 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -660.613482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.613482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.613482 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.514 local terms energy: -205.922022 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -41.765 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -532.177458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.177458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177458 (E_RNA) where: Base-Base interactions energy: -343.390 where: short stacking energy: -158.595 Base-Backbone interact. energy: -1.792 local terms energy: -186.995875 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -482.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545530 (E_RNA) where: Base-Base interactions energy: -315.946 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.463 local terms energy: -166.136441 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -20.980 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -342.901786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.901786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.901786 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.843 local terms energy: -155.167030 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -12.998 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -888.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.640009 (E_RNA) where: Base-Base interactions energy: -612.686 where: short stacking energy: -271.484 Base-Backbone interact. energy: -0.571 local terms energy: -275.383517 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -836.063982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.063982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.063982 (E_RNA) where: Base-Base interactions energy: -582.742 where: short stacking energy: -248.939 Base-Backbone interact. energy: -0.580 local terms energy: -252.742555 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -66.662 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -845.133919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.133919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.133919 (E_RNA) where: Base-Base interactions energy: -589.361 where: short stacking energy: -249.638 Base-Backbone interact. energy: -0.737 local terms energy: -255.035396 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -788.157205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.157205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.157205 (E_RNA) where: Base-Base interactions energy: -552.144 where: short stacking energy: -224.368 Base-Backbone interact. energy: -0.552 local terms energy: -235.460609 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -54.461 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -747.671964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.671964 (E_RNA) where: Base-Base interactions energy: -500.106 where: short stacking energy: -232.191 Base-Backbone interact. energy: -0.943 local terms energy: -246.623235 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -656.476086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.476086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.476086 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -193.608 Base-Backbone interact. energy: -1.220 local terms energy: -203.402523 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -663.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.122787 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -194.401 Base-Backbone interact. energy: -0.250 local terms energy: -198.244208 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -41.664 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -563.542991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542991 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.981 local terms energy: -195.919174 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -34.494 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -557.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.966123 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -175.658 Base-Backbone interact. energy: 0.717 local terms energy: -208.759949 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -49.068 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -260.111222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.111222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.111222 (E_RNA) where: Base-Base interactions energy: -119.111 where: short stacking energy: -72.882 Base-Backbone interact. energy: -1.094 local terms energy: -139.906009 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: 5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -873.044644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.044644 (E_RNA) where: Base-Base interactions energy: -616.109 where: short stacking energy: -252.082 Base-Backbone interact. energy: -2.833 local terms energy: -254.102966 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -873.596451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.596451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.596451 (E_RNA) where: Base-Base interactions energy: -596.517 where: short stacking energy: -262.382 Base-Backbone interact. energy: -0.724 local terms energy: -276.355565 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -818.605151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.605151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.605151 (E_RNA) where: Base-Base interactions energy: -558.603 where: short stacking energy: -257.143 Base-Backbone interact. energy: -0.554 local terms energy: -259.447909 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -798.162945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.162945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.162945 (E_RNA) where: Base-Base interactions energy: -572.657 where: short stacking energy: -229.326 Base-Backbone interact. energy: -0.719 local terms energy: -224.787389 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -768.519841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.519841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.519841 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -223.943 Base-Backbone interact. energy: -1.675 local terms energy: -242.601962 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -657.994582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.994582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994582 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.625 local terms energy: -224.567918 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -43.559 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -687.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.586497 (E_RNA) where: Base-Base interactions energy: -474.154 where: short stacking energy: -197.743 Base-Backbone interact. energy: -0.916 local terms energy: -212.516507 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -44.758 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -564.276348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276348 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.854 local terms energy: -190.462776 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -492.507219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507219 (E_RNA) where: Base-Base interactions energy: -317.171 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.681 local terms energy: -174.655061 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -15.492 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -260.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.927286 (E_RNA) where: Base-Base interactions energy: -109.969 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.855 local terms energy: -150.103119 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -869.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.572748 (E_RNA) where: Base-Base interactions energy: -617.241 where: short stacking energy: -240.717 Base-Backbone interact. energy: 4.139 local terms energy: -256.471301 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -61.004 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -882.864667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.864667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.864667 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -255.367 Base-Backbone interact. energy: -1.239 local terms energy: -278.301164 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -837.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.855433 (E_RNA) where: Base-Base interactions energy: -597.266 where: short stacking energy: -239.113 Base-Backbone interact. energy: -1.129 local terms energy: -239.460291 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -756.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.634421 (E_RNA) where: Base-Base interactions energy: -506.214 where: short stacking energy: -212.706 Base-Backbone interact. energy: -1.190 local terms energy: -249.230623 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -782.244239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.244239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.244239 (E_RNA) where: Base-Base interactions energy: -533.200 where: short stacking energy: -237.463 Base-Backbone interact. energy: -1.034 local terms energy: -248.011173 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -60.240 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -684.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.701208 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -236.978 Base-Backbone interact. energy: -0.493 local terms energy: -237.947340 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -65.858 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -712.238179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.238179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.238179 (E_RNA) where: Base-Base interactions energy: -485.606 where: short stacking energy: -203.190 Base-Backbone interact. energy: -0.902 local terms energy: -225.729977 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -553.218144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.218144 (E_RNA) where: Base-Base interactions energy: -343.812 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.512 local terms energy: -208.894517 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -545.637567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637567 (E_RNA) where: Base-Base interactions energy: -335.627 where: short stacking energy: -159.748 Base-Backbone interact. energy: -1.164 local terms energy: -208.846781 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -224.507161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507161 (E_RNA) where: Base-Base interactions energy: -104.700 where: short stacking energy: -83.113 Base-Backbone interact. energy: 3.994 local terms energy: -123.800924 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -0.631 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -886.330407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.330407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.330407 (E_RNA) where: Base-Base interactions energy: -616.362 where: short stacking energy: -247.617 Base-Backbone interact. energy: -0.406 local terms energy: -269.562301 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -894.896476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.896476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.896476 (E_RNA) where: Base-Base interactions energy: -626.568 where: short stacking energy: -280.739 Base-Backbone interact. energy: -0.907 local terms energy: -267.421415 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -855.515360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.515360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.515360 (E_RNA) where: Base-Base interactions energy: -593.488 where: short stacking energy: -241.360 Base-Backbone interact. energy: -1.358 local terms energy: -260.669091 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -63.626 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -801.142667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.142667 (E_RNA) where: Base-Base interactions energy: -547.921 where: short stacking energy: -263.902 Base-Backbone interact. energy: -0.640 local terms energy: -252.581162 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -64.946 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -754.375297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.375297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.375297 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -232.496 Base-Backbone interact. energy: -0.700 local terms energy: -242.504100 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -738.756024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.756024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.756024 (E_RNA) where: Base-Base interactions energy: -517.837 where: short stacking energy: -221.757 Base-Backbone interact. energy: -1.333 local terms energy: -219.585901 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -55.406 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: 51 Temperature: 1.200000 Total energy: -664.019836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.019836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.019836 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -190.084 Base-Backbone interact. energy: 0.309 local terms energy: -224.744968 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -607.910964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910964 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -189.352 Base-Backbone interact. energy: 5.084 local terms energy: -206.170782 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -44.941 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -496.737251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737251 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.863 local terms energy: -194.819478 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -28.156 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -235.776063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776063 (E_RNA) where: Base-Base interactions energy: -76.382 where: short stacking energy: -66.597 Base-Backbone interact. energy: 3.354 local terms energy: -162.747573 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -0.687 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -922.225850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.225850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.225850 (E_RNA) where: Base-Base interactions energy: -637.208 where: short stacking energy: -281.511 Base-Backbone interact. energy: -0.813 local terms energy: -284.205019 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -862.878158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.878158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.878158 (E_RNA) where: Base-Base interactions energy: -621.227 where: short stacking energy: -248.479 Base-Backbone interact. energy: -0.906 local terms energy: -240.744383 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -861.007223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.007223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.007223 (E_RNA) where: Base-Base interactions energy: -597.812 where: short stacking energy: -234.706 Base-Backbone interact. energy: -0.877 local terms energy: -262.318234 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -54.019 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -781.739440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.739440 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -259.958 Base-Backbone interact. energy: -1.365 local terms energy: -237.206996 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -752.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.513339 (E_RNA) where: Base-Base interactions energy: -534.590 where: short stacking energy: -225.204 Base-Backbone interact. energy: -2.184 local terms energy: -215.738815 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -706.227188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.227188 (E_RNA) where: Base-Base interactions energy: -490.563 where: short stacking energy: -208.747 Base-Backbone interact. energy: 1.315 local terms energy: -216.979138 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -637.362979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.362979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.362979 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.453 local terms energy: -201.541469 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -45.580 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -639.372437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372437 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -185.815 Base-Backbone interact. energy: 0.313 local terms energy: -208.765449 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -527.502919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502919 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -150.064 Base-Backbone interact. energy: 0.119 local terms energy: -183.195352 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -287.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921468 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -93.067 Base-Backbone interact. energy: -0.821 local terms energy: -141.243512 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -920.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.559212 (E_RNA) where: Base-Base interactions energy: -633.416 where: short stacking energy: -284.931 Base-Backbone interact. energy: -0.265 local terms energy: -286.878648 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -883.228649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.228649 (E_RNA) where: Base-Base interactions energy: -621.908 where: short stacking energy: -262.495 Base-Backbone interact. energy: -1.721 local terms energy: -259.599803 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -813.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.937938 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -222.179 Base-Backbone interact. energy: 0.029 local terms energy: -229.223581 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -793.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.602055 (E_RNA) where: Base-Base interactions energy: -538.038 where: short stacking energy: -245.931 Base-Backbone interact. energy: -1.334 local terms energy: -254.230706 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -723.328091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.328091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.328091 (E_RNA) where: Base-Base interactions energy: -517.809 where: short stacking energy: -202.779 Base-Backbone interact. energy: -2.249 local terms energy: -203.270614 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -713.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.380035 (E_RNA) where: Base-Base interactions energy: -499.427 where: short stacking energy: -228.848 Base-Backbone interact. energy: 0.773 local terms energy: -214.726181 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -58.228 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -618.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739414 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -200.116 Base-Backbone interact. energy: -0.210 local terms energy: -218.687495 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -614.598143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598143 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -191.505 Base-Backbone interact. energy: -1.329 local terms energy: -202.237248 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.509 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -572.567345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567345 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -161.064 Base-Backbone interact. energy: -1.117 local terms energy: -185.832870 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -296.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.770846 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.281 local terms energy: -129.527294 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: 3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -915.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.039816 (E_RNA) where: Base-Base interactions energy: -627.110 where: short stacking energy: -288.653 Base-Backbone interact. energy: 1.375 local terms energy: -289.305582 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -82.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -891.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.269199 (E_RNA) where: Base-Base interactions energy: -626.494 where: short stacking energy: -257.413 Base-Backbone interact. energy: -2.275 local terms energy: -262.500040 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -818.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.867737 (E_RNA) where: Base-Base interactions energy: -561.886 where: short stacking energy: -266.832 Base-Backbone interact. energy: 2.096 local terms energy: -259.077722 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -822.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.414208 (E_RNA) where: Base-Base interactions energy: -564.136 where: short stacking energy: -222.649 Base-Backbone interact. energy: 1.079 local terms energy: -259.357241 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -765.413954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.413954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.413954 (E_RNA) where: Base-Base interactions energy: -528.191 where: short stacking energy: -214.629 Base-Backbone interact. energy: 0.934 local terms energy: -238.156635 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -693.152196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.152196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.152196 (E_RNA) where: Base-Base interactions energy: -464.683 where: short stacking energy: -213.612 Base-Backbone interact. energy: -0.869 local terms energy: -227.600606 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -57.876 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -675.357167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.357167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.357167 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -200.266 Base-Backbone interact. energy: -1.531 local terms energy: -231.924700 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -556.591251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591251 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -179.347 Base-Backbone interact. energy: -1.291 local terms energy: -192.601073 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -40.343 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -568.626385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626385 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.669 local terms energy: -202.109914 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -238.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.763593 (E_RNA) where: Base-Base interactions energy: -109.598 where: short stacking energy: -84.526 Base-Backbone interact. energy: -1.726 local terms energy: -127.439537 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: 4.558 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -928.220798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.220798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.220798 (E_RNA) where: Base-Base interactions energy: -628.581 where: short stacking energy: -298.697 Base-Backbone interact. energy: -2.072 local terms energy: -297.568478 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -862.468740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.468740 (E_RNA) where: Base-Base interactions energy: -603.649 where: short stacking energy: -256.259 Base-Backbone interact. energy: -1.021 local terms energy: -257.798201 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -62.459 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -823.109100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.109100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.109100 (E_RNA) where: Base-Base interactions energy: -544.522 where: short stacking energy: -256.407 Base-Backbone interact. energy: -1.120 local terms energy: -277.467448 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -797.009655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.009655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.009655 (E_RNA) where: Base-Base interactions energy: -548.233 where: short stacking energy: -220.773 Base-Backbone interact. energy: -2.635 local terms energy: -246.141534 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -757.433108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.433108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.433108 (E_RNA) where: Base-Base interactions energy: -517.793 where: short stacking energy: -206.280 Base-Backbone interact. energy: -1.010 local terms energy: -238.630929 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -53.935 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -655.201643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.201643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.201643 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -184.199 Base-Backbone interact. energy: 1.994 local terms energy: -233.141470 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -646.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.812446 (E_RNA) where: Base-Base interactions energy: -452.352 where: short stacking energy: -188.849 Base-Backbone interact. energy: 0.564 local terms energy: -195.025303 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -577.324439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324439 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.269 local terms energy: -210.302044 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -589.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667198 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.403 local terms energy: -189.593443 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -251.495815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.495815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.495815 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -86.453 Base-Backbone interact. energy: 0.448 local terms energy: -146.941050 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -875.195234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.195234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.195234 (E_RNA) where: Base-Base interactions energy: -601.572 where: short stacking energy: -265.204 Base-Backbone interact. energy: -0.006 local terms energy: -273.617043 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -66.233 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -918.362444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.362444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.362444 (E_RNA) where: Base-Base interactions energy: -646.462 where: short stacking energy: -293.212 Base-Backbone interact. energy: -0.997 local terms energy: -270.903404 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -817.117267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.117267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.117267 (E_RNA) where: Base-Base interactions energy: -568.161 where: short stacking energy: -236.332 Base-Backbone interact. energy: -1.560 local terms energy: -247.395986 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -791.337229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.337229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.337229 (E_RNA) where: Base-Base interactions energy: -551.710 where: short stacking energy: -237.682 Base-Backbone interact. energy: 2.738 local terms energy: -242.364923 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -759.112763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.112763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.112763 (E_RNA) where: Base-Base interactions energy: -530.401 where: short stacking energy: -231.184 Base-Backbone interact. energy: 0.516 local terms energy: -229.227538 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -706.254457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.254457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.254457 (E_RNA) where: Base-Base interactions energy: -473.995 where: short stacking energy: -222.040 Base-Backbone interact. energy: -1.101 local terms energy: -231.158325 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -649.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.345528 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -199.637 Base-Backbone interact. energy: 0.376 local terms energy: -205.726824 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -39.519 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -502.616501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.616501 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -151.190 Base-Backbone interact. energy: 1.613 local terms energy: -180.662470 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -610.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345887 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -195.660 Base-Backbone interact. energy: -1.376 local terms energy: -216.335674 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -56.428 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -240.590603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.590603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590603 (E_RNA) where: Base-Base interactions energy: -83.935 where: short stacking energy: -78.644 Base-Backbone interact. energy: -1.202 local terms energy: -155.453537 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -860.250185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.250185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.250185 (E_RNA) where: Base-Base interactions energy: -596.823 where: short stacking energy: -244.627 Base-Backbone interact. energy: -0.294 local terms energy: -263.132925 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -899.693147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.693147 (E_RNA) where: Base-Base interactions energy: -621.521 where: short stacking energy: -292.359 Base-Backbone interact. energy: -1.368 local terms energy: -276.804203 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -87.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -824.122719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.122719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.122719 (E_RNA) where: Base-Base interactions energy: -581.177 where: short stacking energy: -238.638 Base-Backbone interact. energy: 1.129 local terms energy: -244.074992 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -807.645194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.645194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.645194 (E_RNA) where: Base-Base interactions energy: -565.070 where: short stacking energy: -245.103 Base-Backbone interact. energy: -0.896 local terms energy: -241.679178 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -61.097 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: 57 Temperature: 1.100000 Total energy: -728.542773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.542773 (E_RNA) where: Base-Base interactions energy: -501.892 where: short stacking energy: -217.701 Base-Backbone interact. energy: -0.958 local terms energy: -225.693183 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -660.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.274524 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.968 local terms energy: -209.185332 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -661.142326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.142326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.142326 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -174.499 Base-Backbone interact. energy: 2.492 local terms energy: -220.290532 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.139 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -579.216407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216407 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.708 local terms energy: -203.923668 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -29.177 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -504.296537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.296537 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.632 local terms energy: -183.397318 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -33.269 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -267.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.240420 (E_RNA) where: Base-Base interactions energy: -136.750 where: short stacking energy: -78.168 Base-Backbone interact. energy: 0.895 local terms energy: -131.385489 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: 4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -922.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.787411 (E_RNA) where: Base-Base interactions energy: -631.632 where: short stacking energy: -268.427 Base-Backbone interact. energy: -1.578 local terms energy: -289.577959 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -841.762858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.762858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.762858 (E_RNA) where: Base-Base interactions energy: -595.759 where: short stacking energy: -251.453 Base-Backbone interact. energy: -0.044 local terms energy: -245.960136 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -813.137448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.137448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.137448 (E_RNA) where: Base-Base interactions energy: -551.921 where: short stacking energy: -224.090 Base-Backbone interact. energy: -1.399 local terms energy: -259.818107 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -791.605521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.605521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.605521 (E_RNA) where: Base-Base interactions energy: -533.711 where: short stacking energy: -243.588 Base-Backbone interact. energy: -2.885 local terms energy: -255.009188 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -63.010 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -739.372012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.372012 (E_RNA) where: Base-Base interactions energy: -499.597 where: short stacking energy: -213.913 Base-Backbone interact. energy: -0.639 local terms energy: -239.135845 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -659.123595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.123595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.123595 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -199.779 Base-Backbone interact. energy: -0.401 local terms energy: -202.723651 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -709.715738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.715738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.715738 (E_RNA) where: Base-Base interactions energy: -481.145 where: short stacking energy: -231.022 Base-Backbone interact. energy: 0.455 local terms energy: -229.025688 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -613.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096469 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -196.209 Base-Backbone interact. energy: 0.031 local terms energy: -220.124162 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -48.182 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -549.570485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570485 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.574 local terms energy: -187.638762 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.696 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -249.175626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175626 (E_RNA) where: Base-Base interactions energy: -113.180 where: short stacking energy: -68.755 Base-Backbone interact. energy: 1.729 local terms energy: -137.724887 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.487 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -914.951282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.951282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.951282 (E_RNA) where: Base-Base interactions energy: -634.712 where: short stacking energy: -278.655 Base-Backbone interact. energy: -1.060 local terms energy: -279.179385 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -853.327759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.327759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.327759 (E_RNA) where: Base-Base interactions energy: -582.839 where: short stacking energy: -242.691 Base-Backbone interact. energy: -0.689 local terms energy: -269.800371 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -851.959353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.959353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.959353 (E_RNA) where: Base-Base interactions energy: -607.562 where: short stacking energy: -238.663 Base-Backbone interact. energy: -0.173 local terms energy: -244.224224 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -799.631298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.631298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.631298 (E_RNA) where: Base-Base interactions energy: -551.060 where: short stacking energy: -232.784 Base-Backbone interact. energy: -0.086 local terms energy: -248.485793 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -730.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.454477 (E_RNA) where: Base-Base interactions energy: -502.782 where: short stacking energy: -205.459 Base-Backbone interact. energy: -2.183 local terms energy: -225.489487 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -762.504328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.504328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.504328 (E_RNA) where: Base-Base interactions energy: -505.505 where: short stacking energy: -220.767 Base-Backbone interact. energy: 0.205 local terms energy: -257.204332 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -618.640712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.640712 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -206.177 Base-Backbone interact. energy: -1.660 local terms energy: -179.736190 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -575.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701891 (E_RNA) where: Base-Base interactions energy: -355.862 where: short stacking energy: -153.609 Base-Backbone interact. energy: -1.914 local terms energy: -217.926188 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -553.535830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535830 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -151.948 Base-Backbone interact. energy: -1.269 local terms energy: -194.017620 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -277.875223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.875223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.875223 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.236 local terms energy: -138.447988 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -14.794 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -919.758338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.758338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.758338 (E_RNA) where: Base-Base interactions energy: -634.556 where: short stacking energy: -276.442 Base-Backbone interact. energy: -0.679 local terms energy: -284.523666 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -859.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747126 (E_RNA) where: Base-Base interactions energy: -596.107 where: short stacking energy: -241.607 Base-Backbone interact. energy: -0.903 local terms energy: -262.736835 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -825.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.968870 (E_RNA) where: Base-Base interactions energy: -561.712 where: short stacking energy: -232.298 Base-Backbone interact. energy: -1.709 local terms energy: -262.547930 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -843.900136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.900136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.900136 (E_RNA) where: Base-Base interactions energy: -606.899 where: short stacking energy: -232.484 Base-Backbone interact. energy: -0.711 local terms energy: -236.290352 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -48.582 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -798.603885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.603885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.603885 (E_RNA) where: Base-Base interactions energy: -541.042 where: short stacking energy: -232.118 Base-Backbone interact. energy: -1.337 local terms energy: -256.224050 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -704.217454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.217454 (E_RNA) where: Base-Base interactions energy: -465.853 where: short stacking energy: -190.546 Base-Backbone interact. energy: -1.919 local terms energy: -236.445431 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -638.947799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.947799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.947799 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -202.675 Base-Backbone interact. energy: -0.388 local terms energy: -193.418401 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -586.296499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296499 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -175.609 Base-Backbone interact. energy: -1.777 local terms energy: -192.257007 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -390.985673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985673 (E_RNA) where: Base-Base interactions energy: -217.135 where: short stacking energy: -119.452 Base-Backbone interact. energy: -1.006 local terms energy: -172.844789 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -16.411 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -250.165199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.165199 (E_RNA) where: Base-Base interactions energy: -118.106 where: short stacking energy: -76.433 Base-Backbone interact. energy: 1.577 local terms energy: -133.636392 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: 6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -906.290264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.290264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.290264 (E_RNA) where: Base-Base interactions energy: -615.184 where: short stacking energy: -277.450 Base-Backbone interact. energy: -1.107 local terms energy: -289.999744 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -858.634270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.634270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.634270 (E_RNA) where: Base-Base interactions energy: -593.209 where: short stacking energy: -262.246 Base-Backbone interact. energy: -1.039 local terms energy: -264.386741 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -846.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.470863 (E_RNA) where: Base-Base interactions energy: -575.135 where: short stacking energy: -248.264 Base-Backbone interact. energy: -2.273 local terms energy: -269.062802 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -835.747930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.747930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.747930 (E_RNA) where: Base-Base interactions energy: -603.541 where: short stacking energy: -235.063 Base-Backbone interact. energy: -2.779 local terms energy: -229.427916 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -815.976941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.976941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.976941 (E_RNA) where: Base-Base interactions energy: -557.511 where: short stacking energy: -252.685 Base-Backbone interact. energy: 0.753 local terms energy: -259.218757 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -68.152 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -674.408350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.408350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.408350 (E_RNA) where: Base-Base interactions energy: -465.637 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.989 local terms energy: -207.781773 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -634.775821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.775821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775821 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -192.159 Base-Backbone interact. energy: 0.520 local terms energy: -228.185988 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -51.126 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -560.342032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342032 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -162.944 Base-Backbone interact. energy: 1.555 local terms energy: -192.620092 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -31.121 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -387.672962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.672962 (E_RNA) where: Base-Base interactions energy: -226.554 where: short stacking energy: -130.657 Base-Backbone interact. energy: 0.216 local terms energy: -161.334265 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -241.449906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.449906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.449906 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -97.231 Base-Backbone interact. energy: 0.170 local terms energy: -144.388796 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -911.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.666326 (E_RNA) where: Base-Base interactions energy: -636.307 where: short stacking energy: -293.016 Base-Backbone interact. energy: 1.300 local terms energy: -276.660030 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -82.848 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -874.173153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.173153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.173153 (E_RNA) where: Base-Base interactions energy: -597.198 where: short stacking energy: -267.766 Base-Backbone interact. energy: 2.619 local terms energy: -279.593904 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -853.484248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.484248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.484248 (E_RNA) where: Base-Base interactions energy: -607.494 where: short stacking energy: -247.118 Base-Backbone interact. energy: -1.679 local terms energy: -244.310690 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -804.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.518386 (E_RNA) where: Base-Base interactions energy: -558.007 where: short stacking energy: -246.335 Base-Backbone interact. energy: -0.109 local terms energy: -246.402947 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -813.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.230502 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -253.182 Base-Backbone interact. energy: -0.568 local terms energy: -241.514598 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -685.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.027584 (E_RNA) where: Base-Base interactions energy: -469.711 where: short stacking energy: -205.681 Base-Backbone interact. energy: -0.127 local terms energy: -215.189570 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -595.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814921 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -183.090 Base-Backbone interact. energy: -0.196 local terms energy: -207.648618 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -550.741613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.741613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741613 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -166.832 Base-Backbone interact. energy: -1.392 local terms energy: -188.787157 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -394.350529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.350529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.350529 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -104.372 Base-Backbone interact. energy: 0.083 local terms energy: -184.504301 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -234.942597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.942597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.942597 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -71.407 Base-Backbone interact. energy: -1.197 local terms energy: -152.114909 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -908.586176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.586176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.586176 (E_RNA) where: Base-Base interactions energy: -633.296 where: short stacking energy: -271.352 Base-Backbone interact. energy: -1.151 local terms energy: -274.139112 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -84.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -854.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.190326 (E_RNA) where: Base-Base interactions energy: -606.346 where: short stacking energy: -245.092 Base-Backbone interact. energy: 0.243 local terms energy: -248.086893 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -856.785335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.785335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.785335 (E_RNA) where: Base-Base interactions energy: -582.534 where: short stacking energy: -271.822 Base-Backbone interact. energy: -2.001 local terms energy: -272.250264 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -825.127784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.127784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.127784 (E_RNA) where: Base-Base interactions energy: -565.550 where: short stacking energy: -248.681 Base-Backbone interact. energy: 1.372 local terms energy: -260.949346 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -787.759090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.759090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.759090 (E_RNA) where: Base-Base interactions energy: -527.898 where: short stacking energy: -218.815 Base-Backbone interact. energy: -3.147 local terms energy: -256.714380 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -57.963 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -635.523778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.523778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.523778 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -181.921 Base-Backbone interact. energy: -0.022 local terms energy: -212.289656 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -670.990851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.990851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.990851 (E_RNA) where: Base-Base interactions energy: -448.846 where: short stacking energy: -192.849 Base-Backbone interact. energy: 1.910 local terms energy: -224.054711 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -44.719 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -584.332180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332180 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -185.891 Base-Backbone interact. energy: 3.163 local terms energy: -198.123480 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -424.285337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.285337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285337 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -130.812 Base-Backbone interact. energy: -2.010 local terms energy: -174.025168 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -244.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.999943 (E_RNA) where: Base-Base interactions energy: -86.378 where: short stacking energy: -73.285 Base-Backbone interact. energy: 0.224 local terms energy: -158.845924 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -6.134 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -902.302496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.302496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.302496 (E_RNA) where: Base-Base interactions energy: -627.385 where: short stacking energy: -269.897 Base-Backbone interact. energy: -1.067 local terms energy: -273.850653 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -76.063 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -875.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.279130 (E_RNA) where: Base-Base interactions energy: -620.271 where: short stacking energy: -257.056 Base-Backbone interact. energy: -0.795 local terms energy: -254.213819 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -847.468072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.468072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.468072 (E_RNA) where: Base-Base interactions energy: -582.995 where: short stacking energy: -256.614 Base-Backbone interact. energy: -2.301 local terms energy: -262.171616 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -831.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.981725 (E_RNA) where: Base-Base interactions energy: -588.320 where: short stacking energy: -258.467 Base-Backbone interact. energy: 1.326 local terms energy: -244.987682 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -781.042644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.042644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.042644 (E_RNA) where: Base-Base interactions energy: -544.598 where: short stacking energy: -239.174 Base-Backbone interact. energy: 0.786 local terms energy: -237.230772 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -657.853689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.853689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.853689 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -194.476 Base-Backbone interact. energy: -0.252 local terms energy: -228.884758 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -678.545443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.545443 (E_RNA) where: Base-Base interactions energy: -475.162 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.820 local terms energy: -202.563242 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -596.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801212 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -186.221 Base-Backbone interact. energy: 0.143 local terms energy: -207.424784 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -366.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823677 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -113.512 Base-Backbone interact. energy: -2.324 local terms energy: -153.678371 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -9.422 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -276.373643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.373643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.373643 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -104.143 Base-Backbone interact. energy: -1.001 local terms energy: -123.210155 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -912.033486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.033486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.033486 (E_RNA) where: Base-Base interactions energy: -635.827 where: short stacking energy: -277.936 Base-Backbone interact. energy: -0.173 local terms energy: -276.033970 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -880.841424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.841424 (E_RNA) where: Base-Base interactions energy: -614.244 where: short stacking energy: -255.071 Base-Backbone interact. energy: -3.417 local terms energy: -263.180034 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -820.543859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.543859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.543859 (E_RNA) where: Base-Base interactions energy: -561.856 where: short stacking energy: -249.708 Base-Backbone interact. energy: -2.037 local terms energy: -256.650741 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -839.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.131267 (E_RNA) where: Base-Base interactions energy: -581.907 where: short stacking energy: -257.581 Base-Backbone interact. energy: 2.961 local terms energy: -260.185924 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -788.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.020721 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -239.880 Base-Backbone interact. energy: 1.506 local terms energy: -252.983290 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -641.222235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.222235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.222235 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -201.698 Base-Backbone interact. energy: 1.653 local terms energy: -218.142521 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.321 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: 65 Temperature: 1.200000 Total energy: -655.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.548798 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -180.813 Base-Backbone interact. energy: 1.287 local terms energy: -209.910978 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -611.254912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.254912 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -166.919 Base-Backbone interact. energy: -1.008 local terms energy: -218.457478 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -39.683 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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -381.618151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618151 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -117.759 Base-Backbone interact. energy: 0.079 local terms energy: -181.716719 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -31.317 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -275.989251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.989251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.989251 (E_RNA) where: Base-Base interactions energy: -135.153 where: short stacking energy: -82.606 Base-Backbone interact. energy: 5.790 local terms energy: -146.625887 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -912.786249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.786249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.786249 (E_RNA) where: Base-Base interactions energy: -615.151 where: short stacking energy: -285.580 Base-Backbone interact. energy: -0.528 local terms energy: -297.107252 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -85.054 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -869.127179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.127179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.127179 (E_RNA) where: Base-Base interactions energy: -610.782 where: short stacking energy: -261.264 Base-Backbone interact. energy: 1.396 local terms energy: -259.741110 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -66.284 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: 66 Temperature: 1.000000 Total energy: -848.260763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.260763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.260763 (E_RNA) where: Base-Base interactions energy: -574.498 where: short stacking energy: -253.810 Base-Backbone interact. energy: -1.196 local terms energy: -272.567429 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -804.375635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.375635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.375635 (E_RNA) where: Base-Base interactions energy: -539.896 where: short stacking energy: -232.247 Base-Backbone interact. energy: -0.908 local terms energy: -263.571978 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -780.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.683557 (E_RNA) where: Base-Base interactions energy: -557.301 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.981 local terms energy: -222.401520 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -639.041886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.041886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.041886 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -200.236 Base-Backbone interact. energy: -1.198 local terms energy: -221.239747 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -668.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.229408 (E_RNA) where: Base-Base interactions energy: -462.745 where: short stacking energy: -192.592 Base-Backbone interact. energy: -1.443 local terms energy: -204.041417 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -628.781836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.781836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781836 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -179.978 Base-Backbone interact. energy: 0.252 local terms energy: -213.193564 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -43.751 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -395.033681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.033681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.033681 (E_RNA) where: Base-Base interactions energy: -228.414 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.474 local terms energy: -166.145882 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -10.514 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -338.424077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.424077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.424077 (E_RNA) where: Base-Base interactions energy: -180.612 where: short stacking energy: -95.205 Base-Backbone interact. energy: -1.408 local terms energy: -156.404053 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -919.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.174182 (E_RNA) where: Base-Base interactions energy: -650.681 where: short stacking energy: -291.934 Base-Backbone interact. energy: -0.536 local terms energy: -267.957165 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -869.481613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.481613 (E_RNA) where: Base-Base interactions energy: -601.084 where: short stacking energy: -274.866 Base-Backbone interact. energy: -0.509 local terms energy: -267.888790 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -74.662 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -846.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.734299 (E_RNA) where: Base-Base interactions energy: -593.756 where: short stacking energy: -256.685 Base-Backbone interact. energy: -1.417 local terms energy: -251.561910 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -815.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.228025 (E_RNA) where: Base-Base interactions energy: -549.598 where: short stacking energy: -232.595 Base-Backbone interact. energy: 1.671 local terms energy: -267.300830 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -63.859 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: 67 Temperature: 1.100000 Total energy: -800.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.072721 (E_RNA) where: Base-Base interactions energy: -551.892 where: short stacking energy: -223.595 Base-Backbone interact. energy: -1.313 local terms energy: -246.868204 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -695.631133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.631133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631133 (E_RNA) where: Base-Base interactions energy: -470.685 where: short stacking energy: -206.095 Base-Backbone interact. energy: -0.884 local terms energy: -224.061957 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -606.010884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.010884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010884 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.687 local terms energy: -211.883383 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -582.525276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525276 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -168.900 Base-Backbone interact. energy: 1.121 local terms energy: -192.965341 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -386.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250997 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -111.708 Base-Backbone interact. energy: -1.392 local terms energy: -157.389278 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -5.581 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -395.645789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.645789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.645789 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -110.824 Base-Backbone interact. energy: -1.176 local terms energy: -152.737822 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -922.080911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.080911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.080911 (E_RNA) where: Base-Base interactions energy: -651.854 where: short stacking energy: -277.627 Base-Backbone interact. energy: -0.627 local terms energy: -269.599813 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -888.337869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.337869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.337869 (E_RNA) where: Base-Base interactions energy: -622.313 where: short stacking energy: -266.763 Base-Backbone interact. energy: -0.391 local terms energy: -265.633653 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -819.765383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.765383 (E_RNA) where: Base-Base interactions energy: -554.285 where: short stacking energy: -256.420 Base-Backbone interact. energy: -0.141 local terms energy: -265.339777 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -66.461 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -817.283844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.283844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.283844 (E_RNA) where: Base-Base interactions energy: -578.763 where: short stacking energy: -255.683 Base-Backbone interact. energy: -1.983 local terms energy: -236.538243 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -766.460927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.460927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.460927 (E_RNA) where: Base-Base interactions energy: -545.305 where: short stacking energy: -228.130 Base-Backbone interact. energy: -0.101 local terms energy: -221.054458 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -702.463182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.463182 (E_RNA) where: Base-Base interactions energy: -461.188 where: short stacking energy: -215.016 Base-Backbone interact. energy: -1.414 local terms energy: -239.861053 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -601.702857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702857 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -189.466 Base-Backbone interact. energy: -1.683 local terms energy: -204.270066 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -635.917660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.917660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.917660 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.224 local terms energy: -192.916133 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -413.728959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.728959 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -146.580 Base-Backbone interact. energy: -1.041 local terms energy: -158.278423 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.080 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.153219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153219 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.272 local terms energy: -154.179791 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: 0.658 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -928.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.893814 (E_RNA) where: Base-Base interactions energy: -638.171 where: short stacking energy: -287.438 Base-Backbone interact. energy: -0.293 local terms energy: -290.429849 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -82.311 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -840.837819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.837819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.837819 (E_RNA) where: Base-Base interactions energy: -568.498 where: short stacking energy: -257.354 Base-Backbone interact. energy: -0.611 local terms energy: -271.729253 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -856.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.260731 (E_RNA) where: Base-Base interactions energy: -577.162 where: short stacking energy: -252.823 Base-Backbone interact. energy: -1.143 local terms energy: -277.955877 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -71.591 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -815.389739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.389739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.389739 (E_RNA) where: Base-Base interactions energy: -551.155 where: short stacking energy: -237.190 Base-Backbone interact. energy: -0.752 local terms energy: -263.482891 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -791.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.500082 (E_RNA) where: Base-Base interactions energy: -544.518 where: short stacking energy: -226.090 Base-Backbone interact. energy: -1.272 local terms energy: -245.710123 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -65.869 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -722.247747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.247747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.247747 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -218.429 Base-Backbone interact. energy: 0.905 local terms energy: -255.756699 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -600.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761102 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -182.639 Base-Backbone interact. energy: 0.430 local terms energy: -215.768557 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -628.658219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.658219 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -199.553 Base-Backbone interact. energy: -0.454 local terms energy: -169.655173 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -42.336 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -390.573717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573717 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -119.390 Base-Backbone interact. energy: 1.198 local terms energy: -181.520207 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -276.394685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.394685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394685 (E_RNA) where: Base-Base interactions energy: -135.498 where: short stacking energy: -92.900 Base-Backbone interact. energy: 3.318 local terms energy: -144.214688 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -0.643 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -921.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.869179 (E_RNA) where: Base-Base interactions energy: -643.070 where: short stacking energy: -270.799 Base-Backbone interact. energy: -0.423 local terms energy: -278.376644 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -860.148028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.148028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.148028 (E_RNA) where: Base-Base interactions energy: -603.955 where: short stacking energy: -251.762 Base-Backbone interact. energy: -0.420 local terms energy: -255.772885 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -65.394 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -854.530315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.530315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.530315 (E_RNA) where: Base-Base interactions energy: -587.368 where: short stacking energy: -258.699 Base-Backbone interact. energy: -0.861 local terms energy: -266.300879 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -71.476 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -825.897301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.897301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.897301 (E_RNA) where: Base-Base interactions energy: -585.843 where: short stacking energy: -245.953 Base-Backbone interact. energy: 0.264 local terms energy: -240.318013 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -756.616054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.616054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.616054 (E_RNA) where: Base-Base interactions energy: -527.567 where: short stacking energy: -229.202 Base-Backbone interact. energy: 0.007 local terms energy: -229.056231 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -774.556993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.556993 (E_RNA) where: Base-Base interactions energy: -527.856 where: short stacking energy: -237.033 Base-Backbone interact. energy: 0.017 local terms energy: -246.718795 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -638.113203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.113203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.113203 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -182.112 Base-Backbone interact. energy: -2.297 local terms energy: -203.278771 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -552.655249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655249 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -165.530 Base-Backbone interact. energy: 0.941 local terms energy: -197.815911 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -408.381102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381102 (E_RNA) where: Base-Base interactions energy: -252.562 where: short stacking energy: -127.197 Base-Backbone interact. energy: -1.134 local terms energy: -154.684764 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -13.514 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -279.929278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.929278 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -83.223 Base-Backbone interact. energy: -1.339 local terms energy: -150.050559 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -925.247252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.247252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.247252 (E_RNA) where: Base-Base interactions energy: -653.918 where: short stacking energy: -282.798 Base-Backbone interact. energy: -0.570 local terms energy: -270.759319 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -78.947 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -856.237645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.237645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.237645 (E_RNA) where: Base-Base interactions energy: -584.790 where: short stacking energy: -256.997 Base-Backbone interact. energy: -1.016 local terms energy: -270.432519 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -841.118176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.118176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.118176 (E_RNA) where: Base-Base interactions energy: -577.246 where: short stacking energy: -250.961 Base-Backbone interact. energy: -1.463 local terms energy: -262.409202 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -831.041224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.041224 (E_RNA) where: Base-Base interactions energy: -575.887 where: short stacking energy: -256.645 Base-Backbone interact. energy: -1.454 local terms energy: -253.700039 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -766.112334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.112334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.112334 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -228.620 Base-Backbone interact. energy: -0.928 local terms energy: -234.154895 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -763.920699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.920699 (E_RNA) where: Base-Base interactions energy: -521.523 where: short stacking energy: -238.218 Base-Backbone interact. energy: -0.223 local terms energy: -242.174673 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -633.427668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.427668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.427668 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -178.230 Base-Backbone interact. energy: 0.118 local terms energy: -214.306108 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -33.327 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -489.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200667 (E_RNA) where: Base-Base interactions energy: -288.414 where: short stacking energy: -137.813 Base-Backbone interact. energy: 0.070 local terms energy: -200.856374 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -553.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021875 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.683 local terms energy: -169.597906 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -337.456990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.456990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456990 (E_RNA) where: Base-Base interactions energy: -186.731 where: short stacking energy: -81.337 Base-Backbone interact. energy: -0.890 local terms energy: -149.835744 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -29.589 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -933.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.829405 (E_RNA) where: Base-Base interactions energy: -661.922 where: short stacking energy: -287.505 Base-Backbone interact. energy: -0.046 local terms energy: -271.860593 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -826.806290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.806290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.806290 (E_RNA) where: Base-Base interactions energy: -571.421 where: short stacking energy: -253.812 Base-Backbone interact. energy: -1.220 local terms energy: -254.165933 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -66.114 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -866.092792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.092792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.092792 (E_RNA) where: Base-Base interactions energy: -600.126 where: short stacking energy: -257.983 Base-Backbone interact. energy: -0.743 local terms energy: -265.224305 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -856.550316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.550316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.550316 (E_RNA) where: Base-Base interactions energy: -599.163 where: short stacking energy: -267.860 Base-Backbone interact. energy: -0.653 local terms energy: -256.733810 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -73.727 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -797.233082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.233082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.233082 (E_RNA) where: Base-Base interactions energy: -548.610 where: short stacking energy: -250.028 Base-Backbone interact. energy: -0.178 local terms energy: -248.445374 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -747.588278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.588278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.588278 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -235.847 Base-Backbone interact. energy: 1.863 local terms energy: -216.994925 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -631.977371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.977371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.977371 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -192.489 Base-Backbone interact. energy: -1.266 local terms energy: -203.752760 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -39.409 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -510.741253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741253 (E_RNA) where: Base-Base interactions energy: -324.942 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.625 local terms energy: -185.174445 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -606.048831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.048831 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -191.053 Base-Backbone interact. energy: -1.601 local terms energy: -191.379693 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -41.281 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -300.697510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.697510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.697510 (E_RNA) where: Base-Base interactions energy: -152.403 where: short stacking energy: -95.168 Base-Backbone interact. energy: -1.200 local terms energy: -147.094451 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -921.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.993304 (E_RNA) where: Base-Base interactions energy: -645.771 where: short stacking energy: -271.818 Base-Backbone interact. energy: -0.937 local terms energy: -275.285417 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -76.908 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -885.099654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.099654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.099654 (E_RNA) where: Base-Base interactions energy: -607.398 where: short stacking energy: -266.745 Base-Backbone interact. energy: -0.782 local terms energy: -276.919784 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -823.187643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.187643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.187643 (E_RNA) where: Base-Base interactions energy: -560.440 where: short stacking energy: -258.168 Base-Backbone interact. energy: -0.321 local terms energy: -262.425987 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -66.901 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -832.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.244579 (E_RNA) where: Base-Base interactions energy: -576.488 where: short stacking energy: -247.100 Base-Backbone interact. energy: -1.185 local terms energy: -254.571485 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -69.760 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -791.766332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.766332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.766332 (E_RNA) where: Base-Base interactions energy: -549.903 where: short stacking energy: -250.656 Base-Backbone interact. energy: 0.508 local terms energy: -242.371520 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -69.886 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -792.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.394660 (E_RNA) where: Base-Base interactions energy: -559.999 where: short stacking energy: -251.328 Base-Backbone interact. energy: -1.110 local terms energy: -231.286492 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -617.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.868234 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.311 local terms energy: -204.209024 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -643.025659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.025659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.025659 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -187.872 Base-Backbone interact. energy: -0.326 local terms energy: -204.515960 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -41.174 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -456.376888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.376888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376888 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -129.620 Base-Backbone interact. energy: -1.211 local terms energy: -184.869698 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -31.194 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -333.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885116 (E_RNA) where: Base-Base interactions energy: -177.882 where: short stacking energy: -99.342 Base-Backbone interact. energy: 0.293 local terms energy: -156.295803 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -2.756 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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -920.456680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.456680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.456680 (E_RNA) where: Base-Base interactions energy: -637.750 where: short stacking energy: -274.786 Base-Backbone interact. energy: -1.101 local terms energy: -281.605636 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -885.036647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.036647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.036647 (E_RNA) where: Base-Base interactions energy: -630.022 where: short stacking energy: -272.206 Base-Backbone interact. energy: 2.080 local terms energy: -257.094107 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -868.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.543561 (E_RNA) where: Base-Base interactions energy: -583.746 where: short stacking energy: -280.975 Base-Backbone interact. energy: -1.102 local terms energy: -283.695804 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -74.208 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -802.926147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.926147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.926147 (E_RNA) where: Base-Base interactions energy: -563.430 where: short stacking energy: -244.652 Base-Backbone interact. energy: 1.515 local terms energy: -241.011356 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -59.041 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -826.925975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.925975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.925975 (E_RNA) where: Base-Base interactions energy: -586.921 where: short stacking energy: -262.136 Base-Backbone interact. energy: 3.757 local terms energy: -243.761151 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -811.456153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.456153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.456153 (E_RNA) where: Base-Base interactions energy: -567.846 where: short stacking energy: -238.625 Base-Backbone interact. energy: 1.307 local terms energy: -244.917339 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -70.962 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -669.456349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.456349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.456349 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -194.818 Base-Backbone interact. energy: 0.063 local terms energy: -228.391311 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -591.823495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823495 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -169.930 Base-Backbone interact. energy: -1.251 local terms energy: -201.479705 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -34.644 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -482.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967419 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -140.007 Base-Backbone interact. energy: -2.119 local terms energy: -176.227868 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -296.352325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.352325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352325 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.573 local terms energy: -156.734164 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 5.077 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -943.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.319061 (E_RNA) where: Base-Base interactions energy: -652.087 where: short stacking energy: -293.848 Base-Backbone interact. energy: -1.527 local terms energy: -289.704845 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -81.279 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -871.196251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.196251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.196251 (E_RNA) where: Base-Base interactions energy: -604.816 where: short stacking energy: -254.670 Base-Backbone interact. energy: -1.080 local terms energy: -265.299595 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -875.588373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.588373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.588373 (E_RNA) where: Base-Base interactions energy: -618.201 where: short stacking energy: -282.338 Base-Backbone interact. energy: -1.782 local terms energy: -255.605143 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -76.124 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -856.901330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.901330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.901330 (E_RNA) where: Base-Base interactions energy: -597.535 where: short stacking energy: -256.856 Base-Backbone interact. energy: -1.280 local terms energy: -258.086211 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -765.915001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.915001 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -228.238 Base-Backbone interact. energy: 1.150 local terms energy: -233.791171 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -59.274 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -806.811021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.811021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.811021 (E_RNA) where: Base-Base interactions energy: -561.781 where: short stacking energy: -235.811 Base-Backbone interact. energy: 2.109 local terms energy: -247.138748 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -665.961911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.961911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.961911 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -188.709 Base-Backbone interact. energy: -0.471 local terms energy: -229.502690 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -45.175 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -597.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409924 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -181.747 Base-Backbone interact. energy: -1.384 local terms energy: -178.843540 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -473.484554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484554 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.493 local terms energy: -180.086629 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -35.072 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: 75 Temperature: 1.350000 Total energy: -358.918225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.918225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.918225 (E_RNA) where: Base-Base interactions energy: -196.469 where: short stacking energy: -98.713 Base-Backbone interact. energy: 1.798 local terms energy: -164.247339 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -13.363 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -940.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.422096 (E_RNA) where: Base-Base interactions energy: -649.730 where: short stacking energy: -295.745 Base-Backbone interact. energy: -0.471 local terms energy: -290.221566 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -884.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.641848 (E_RNA) where: Base-Base interactions energy: -622.171 where: short stacking energy: -263.670 Base-Backbone interact. energy: -0.685 local terms energy: -261.785285 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -64.726 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -861.641164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.641164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.641164 (E_RNA) where: Base-Base interactions energy: -596.010 where: short stacking energy: -272.895 Base-Backbone interact. energy: -1.033 local terms energy: -264.598320 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -845.664429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.664429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.664429 (E_RNA) where: Base-Base interactions energy: -576.595 where: short stacking energy: -259.647 Base-Backbone interact. energy: -0.609 local terms energy: -268.460479 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -82.391 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -832.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.677632 (E_RNA) where: Base-Base interactions energy: -585.016 where: short stacking energy: -252.022 Base-Backbone interact. energy: -0.596 local terms energy: -247.066234 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -66.654 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -776.793689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.793689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.793689 (E_RNA) where: Base-Base interactions energy: -532.409 where: short stacking energy: -235.690 Base-Backbone interact. energy: 0.160 local terms energy: -244.544635 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -647.598086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.598086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.598086 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -187.381 Base-Backbone interact. energy: -1.422 local terms energy: -216.337067 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -634.688546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.688546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688546 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -174.695 Base-Backbone interact. energy: -1.501 local terms energy: -211.961500 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -32.359 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -469.818250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818250 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.978 local terms energy: -159.209283 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -21.525 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -309.822775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.822775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.822775 (E_RNA) where: Base-Base interactions energy: -176.629 where: short stacking energy: -82.262 Base-Backbone interact. energy: 3.357 local terms energy: -136.550646 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -3.997 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -939.708002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.708002 (E_RNA) where: Base-Base interactions energy: -647.404 where: short stacking energy: -268.651 Base-Backbone interact. energy: -0.734 local terms energy: -291.569672 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -888.883622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.883622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.883622 (E_RNA) where: Base-Base interactions energy: -644.513 where: short stacking energy: -257.874 Base-Backbone interact. energy: 0.326 local terms energy: -244.696551 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -57.881 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -840.202328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.202328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.202328 (E_RNA) where: Base-Base interactions energy: -589.171 where: short stacking energy: -252.051 Base-Backbone interact. energy: -0.272 local terms energy: -250.758479 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -868.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.607235 (E_RNA) where: Base-Base interactions energy: -605.415 where: short stacking energy: -266.657 Base-Backbone interact. energy: -1.308 local terms energy: -261.884841 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -75.309 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: 77 Temperature: 1.100000 Total energy: -829.305162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.305162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.305162 (E_RNA) where: Base-Base interactions energy: -568.313 where: short stacking energy: -255.955 Base-Backbone interact. energy: 0.095 local terms energy: -261.087148 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -779.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.848669 (E_RNA) where: Base-Base interactions energy: -529.761 where: short stacking energy: -221.304 Base-Backbone interact. energy: -2.049 local terms energy: -248.038260 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -648.844076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.844076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.844076 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -178.168 Base-Backbone interact. energy: -2.021 local terms energy: -219.989637 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -620.962228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.962228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.962228 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -172.665 Base-Backbone interact. energy: 0.688 local terms energy: -207.783353 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -455.939250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.939250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.939250 (E_RNA) where: Base-Base interactions energy: -262.867 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.165 local terms energy: -192.907465 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -308.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757693 (E_RNA) where: Base-Base interactions energy: -138.685 where: short stacking energy: -79.857 Base-Backbone interact. energy: 2.159 local terms energy: -172.231829 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -26.474 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -944.089877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.089877 (E_RNA) where: Base-Base interactions energy: -673.852 where: short stacking energy: -287.866 Base-Backbone interact. energy: -0.594 local terms energy: -269.643527 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -896.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.182515 (E_RNA) where: Base-Base interactions energy: -621.470 where: short stacking energy: -263.318 Base-Backbone interact. energy: 2.089 local terms energy: -276.801525 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -889.217048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.217048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.217048 (E_RNA) where: Base-Base interactions energy: -615.282 where: short stacking energy: -284.017 Base-Backbone interact. energy: 3.244 local terms energy: -277.179411 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -830.037435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.037435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.037435 (E_RNA) where: Base-Base interactions energy: -568.287 where: short stacking energy: -240.697 Base-Backbone interact. energy: -1.205 local terms energy: -260.545339 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -835.861002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.861002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.861002 (E_RNA) where: Base-Base interactions energy: -566.295 where: short stacking energy: -252.787 Base-Backbone interact. energy: -2.048 local terms energy: -267.517526 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -772.469056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.469056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.469056 (E_RNA) where: Base-Base interactions energy: -541.331 where: short stacking energy: -235.026 Base-Backbone interact. energy: 0.169 local terms energy: -231.307162 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -63.956 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -632.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.353768 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -179.352 Base-Backbone interact. energy: -1.265 local terms energy: -205.832291 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -639.175810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.175810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.175810 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -210.142 Base-Backbone interact. energy: -0.252 local terms energy: -188.489212 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -46.793 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -385.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.146564 (E_RNA) where: Base-Base interactions energy: -225.819 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.673 local terms energy: -158.655083 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -378.537811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537811 (E_RNA) where: Base-Base interactions energy: -207.227 where: short stacking energy: -115.143 Base-Backbone interact. energy: 1.523 local terms energy: -172.833913 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -6.966 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -950.407982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.407982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.407982 (E_RNA) where: Base-Base interactions energy: -673.074 where: short stacking energy: -276.049 Base-Backbone interact. energy: -1.125 local terms energy: -276.208503 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -885.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.421373 (E_RNA) where: Base-Base interactions energy: -623.861 where: short stacking energy: -251.661 Base-Backbone interact. energy: -0.645 local terms energy: -260.915307 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -911.094662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.094662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.094662 (E_RNA) where: Base-Base interactions energy: -629.344 where: short stacking energy: -288.716 Base-Backbone interact. energy: -0.167 local terms energy: -281.583466 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -78.399 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -851.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.340247 (E_RNA) where: Base-Base interactions energy: -584.388 where: short stacking energy: -255.247 Base-Backbone interact. energy: -0.173 local terms energy: -266.778907 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -798.749393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.749393 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -244.128 Base-Backbone interact. energy: 2.485 local terms energy: -234.849171 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -57.972 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -732.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.276353 (E_RNA) where: Base-Base interactions energy: -507.445 where: short stacking energy: -217.738 Base-Backbone interact. energy: -0.726 local terms energy: -224.105553 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -52.965 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -590.415261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415261 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.082 local terms energy: -187.158103 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -25.143 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -641.160586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.160586 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -197.197 Base-Backbone interact. energy: 1.543 local terms energy: -200.561923 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -51.215 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -411.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632526 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -122.289 Base-Backbone interact. energy: 1.238 local terms energy: -176.440549 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -33.404 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -351.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710351 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -101.645 Base-Backbone interact. energy: -1.285 local terms energy: -145.276998 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -955.896354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.896354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.896354 (E_RNA) where: Base-Base interactions energy: -672.931 where: short stacking energy: -287.785 Base-Backbone interact. energy: -1.856 local terms energy: -281.109275 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -77.386 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -871.162461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.162461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.162461 (E_RNA) where: Base-Base interactions energy: -615.960 where: short stacking energy: -247.423 Base-Backbone interact. energy: -1.447 local terms energy: -253.754983 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -924.134042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.134042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.134042 (E_RNA) where: Base-Base interactions energy: -643.289 where: short stacking energy: -264.867 Base-Backbone interact. energy: 0.209 local terms energy: -281.054171 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -76.958 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -854.028377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.028377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.028377 (E_RNA) where: Base-Base interactions energy: -591.980 where: short stacking energy: -259.527 Base-Backbone interact. energy: -0.179 local terms energy: -261.869205 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -783.974308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.974308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.974308 (E_RNA) where: Base-Base interactions energy: -551.939 where: short stacking energy: -221.860 Base-Backbone interact. energy: -1.994 local terms energy: -230.041037 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -742.679578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.679578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.679578 (E_RNA) where: Base-Base interactions energy: -511.326 where: short stacking energy: -227.482 Base-Backbone interact. energy: -0.332 local terms energy: -231.021742 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -621.085623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.085623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.085623 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -182.840 Base-Backbone interact. energy: 0.671 local terms energy: -199.475504 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -572.221949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221949 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.679 local terms energy: -195.761887 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -410.871597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.871597 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.305 local terms energy: -175.245240 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -25.541 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -391.278206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.278206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.278206 (E_RNA) where: Base-Base interactions energy: -231.257 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.267 local terms energy: -159.753520 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -21.531 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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -939.559155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.559155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.559155 (E_RNA) where: Base-Base interactions energy: -656.505 where: short stacking energy: -275.293 Base-Backbone interact. energy: -1.821 local terms energy: -281.233710 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -78.494 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -939.276584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.276584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.276584 (E_RNA) where: Base-Base interactions energy: -674.070 where: short stacking energy: -289.565 Base-Backbone interact. energy: -0.898 local terms energy: -264.307927 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -839.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.435815 (E_RNA) where: Base-Base interactions energy: -587.545 where: short stacking energy: -251.560 Base-Backbone interact. energy: 1.062 local terms energy: -252.953107 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -62.488 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -855.152353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.152353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.152353 (E_RNA) where: Base-Base interactions energy: -587.488 where: short stacking energy: -243.070 Base-Backbone interact. energy: -0.247 local terms energy: -267.416536 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -72.810 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -759.037386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.037386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.037386 (E_RNA) where: Base-Base interactions energy: -534.646 where: short stacking energy: -205.359 Base-Backbone interact. energy: 0.242 local terms energy: -224.633507 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -41.087 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -744.765020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.765020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.765020 (E_RNA) where: Base-Base interactions energy: -498.114 where: short stacking energy: -227.304 Base-Backbone interact. energy: 0.910 local terms energy: -247.561252 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -618.745982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.745982 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -180.080 Base-Backbone interact. energy: 0.586 local terms energy: -207.918744 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -562.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918010 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.972 local terms energy: -175.618453 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -391.195961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.195961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.195961 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.602 local terms energy: -176.732688 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -24.823 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -452.193413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193413 (E_RNA) where: Base-Base interactions energy: -281.806 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.638 local terms energy: -169.749608 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -25.140 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: 82 Temperature: 0.900000 Total energy: -972.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.483588 (E_RNA) where: Base-Base interactions energy: -682.407 where: short stacking energy: -305.191 Base-Backbone interact. energy: -0.401 local terms energy: -289.675684 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -924.493271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.493271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.493271 (E_RNA) where: Base-Base interactions energy: -656.952 where: short stacking energy: -300.291 Base-Backbone interact. energy: -0.682 local terms energy: -266.859139 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -86.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -873.234176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.234176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.234176 (E_RNA) where: Base-Base interactions energy: -588.022 where: short stacking energy: -259.524 Base-Backbone interact. energy: -0.076 local terms energy: -285.136750 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -833.381035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.381035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.381035 (E_RNA) where: Base-Base interactions energy: -590.257 where: short stacking energy: -259.634 Base-Backbone interact. energy: -0.225 local terms energy: -242.899090 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -768.433992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.433992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.433992 (E_RNA) where: Base-Base interactions energy: -532.538 where: short stacking energy: -244.168 Base-Backbone interact. energy: -2.047 local terms energy: -233.849470 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -762.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.666415 (E_RNA) where: Base-Base interactions energy: -532.673 where: short stacking energy: -203.901 Base-Backbone interact. energy: -0.266 local terms energy: -229.727542 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -642.563618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.563618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.563618 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -190.151 Base-Backbone interact. energy: -0.730 local terms energy: -208.455276 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -46.296 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: 82 Temperature: 1.250000 Total energy: -594.170120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170120 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.697 local terms energy: -196.368105 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -32.672 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -410.119916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.119916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.119916 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.323 local terms energy: -186.918758 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -22.347 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -498.972551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.972551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.972551 (E_RNA) where: Base-Base interactions energy: -327.233 where: short stacking energy: -155.786 Base-Backbone interact. energy: 0.085 local terms energy: -171.824789 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -27.483 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -945.411521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.411521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.411521 (E_RNA) where: Base-Base interactions energy: -669.631 where: short stacking energy: -279.068 Base-Backbone interact. energy: -1.570 local terms energy: -274.210480 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -918.774971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.774971 (E_RNA) where: Base-Base interactions energy: -649.155 where: short stacking energy: -277.142 Base-Backbone interact. energy: -0.917 local terms energy: -268.703239 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -880.926902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.926902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.926902 (E_RNA) where: Base-Base interactions energy: -611.089 where: short stacking energy: -276.451 Base-Backbone interact. energy: -0.873 local terms energy: -268.964990 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -812.540852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.540852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.540852 (E_RNA) where: Base-Base interactions energy: -567.997 where: short stacking energy: -243.132 Base-Backbone interact. energy: -0.990 local terms energy: -243.553542 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -774.430361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.430361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.430361 (E_RNA) where: Base-Base interactions energy: -521.986 where: short stacking energy: -240.317 Base-Backbone interact. energy: 0.666 local terms energy: -253.110147 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -767.625458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.625458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.625458 (E_RNA) where: Base-Base interactions energy: -528.133 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.149 local terms energy: -239.343697 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -654.914253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.914253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.914253 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -208.153 Base-Backbone interact. energy: -0.099 local terms energy: -195.461543 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.432 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: 83 Temperature: 1.250000 Total energy: -595.377511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377511 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.678 local terms energy: -206.399051 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -477.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.168143 (E_RNA) where: Base-Base interactions energy: -300.187 where: short stacking energy: -136.314 Base-Backbone interact. energy: 0.162 local terms energy: -177.142912 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -551.242033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242033 (E_RNA) where: Base-Base interactions energy: -355.040 where: short stacking energy: -159.595 Base-Backbone interact. energy: 2.754 local terms energy: -198.955768 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -926.675250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.675250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.675250 (E_RNA) where: Base-Base interactions energy: -665.506 where: short stacking energy: -289.772 Base-Backbone interact. energy: 4.406 local terms energy: -265.574761 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -75.924 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: 84 Temperature: 0.950000 Total energy: -944.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.894406 (E_RNA) where: Base-Base interactions energy: -670.990 where: short stacking energy: -281.315 Base-Backbone interact. energy: -0.655 local terms energy: -273.249234 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -879.812965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.812965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.812965 (E_RNA) where: Base-Base interactions energy: -612.587 where: short stacking energy: -270.646 Base-Backbone interact. energy: -0.236 local terms energy: -266.990313 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -75.930 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -837.001699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.001699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.001699 (E_RNA) where: Base-Base interactions energy: -583.291 where: short stacking energy: -244.078 Base-Backbone interact. energy: 0.085 local terms energy: -253.795739 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -796.290382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.290382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.290382 (E_RNA) where: Base-Base interactions energy: -552.407 where: short stacking energy: -230.670 Base-Backbone interact. energy: -2.502 local terms energy: -241.381578 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -747.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.447668 (E_RNA) where: Base-Base interactions energy: -507.024 where: short stacking energy: -228.247 Base-Backbone interact. energy: -1.049 local terms energy: -239.375020 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -618.317982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.317982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.317982 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -193.651 Base-Backbone interact. energy: -1.410 local terms energy: -211.417547 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -40.177 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -616.463709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.463709 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -178.314 Base-Backbone interact. energy: -2.623 local terms energy: -201.426507 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -547.564818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564818 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -157.040 Base-Backbone interact. energy: -1.809 local terms energy: -174.316916 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -444.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113191 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -124.455 Base-Backbone interact. energy: 0.227 local terms energy: -157.186833 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -924.874344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.874344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.874344 (E_RNA) where: Base-Base interactions energy: -653.925 where: short stacking energy: -278.283 Base-Backbone interact. energy: -0.454 local terms energy: -270.495075 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -941.460667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.460667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.460667 (E_RNA) where: Base-Base interactions energy: -659.911 where: short stacking energy: -268.819 Base-Backbone interact. energy: -0.565 local terms energy: -280.984795 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -891.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.025321 (E_RNA) where: Base-Base interactions energy: -618.698 where: short stacking energy: -292.620 Base-Backbone interact. energy: -0.104 local terms energy: -272.223433 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -77.677 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: 85 Temperature: 1.050000 Total energy: -817.817213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.817213 (E_RNA) where: Base-Base interactions energy: -582.166 where: short stacking energy: -233.621 Base-Backbone interact. energy: 0.734 local terms energy: -236.384666 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -798.953573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.953573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.953573 (E_RNA) where: Base-Base interactions energy: -556.527 where: short stacking energy: -244.395 Base-Backbone interact. energy: -1.247 local terms energy: -241.179209 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -743.006269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.006269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.006269 (E_RNA) where: Base-Base interactions energy: -516.186 where: short stacking energy: -229.789 Base-Backbone interact. energy: -0.638 local terms energy: -226.181782 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -644.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.677632 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -201.955 Base-Backbone interact. energy: -0.567 local terms energy: -214.960430 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -549.971894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971894 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -156.801 Base-Backbone interact. energy: -1.802 local terms energy: -189.405762 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -593.027435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027435 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -182.878 Base-Backbone interact. energy: -0.848 local terms energy: -181.508186 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -41.369 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: 85 Temperature: 1.350000 Total energy: -485.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.035585 (E_RNA) where: Base-Base interactions energy: -320.630 where: short stacking energy: -132.994 Base-Backbone interact. energy: 1.127 local terms energy: -165.532559 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -18.178 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -951.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.314940 (E_RNA) where: Base-Base interactions energy: -667.531 where: short stacking energy: -281.390 Base-Backbone interact. energy: -0.557 local terms energy: -283.226886 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -78.307 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -913.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.776379 (E_RNA) where: Base-Base interactions energy: -631.926 where: short stacking energy: -272.641 Base-Backbone interact. energy: -0.981 local terms energy: -280.869476 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -79.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -877.491445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.491445 (E_RNA) where: Base-Base interactions energy: -611.673 where: short stacking energy: -269.154 Base-Backbone interact. energy: -0.084 local terms energy: -265.735006 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -823.015109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.015109 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -236.016 Base-Backbone interact. energy: 0.944 local terms energy: -234.027899 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -756.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.447843 (E_RNA) where: Base-Base interactions energy: -516.379 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.517 local terms energy: -239.551637 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -777.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.358438 (E_RNA) where: Base-Base interactions energy: -545.767 where: short stacking energy: -227.545 Base-Backbone interact. energy: 5.679 local terms energy: -237.270350 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -613.692902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692902 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -165.115 Base-Backbone interact. energy: 5.170 local terms energy: -205.506362 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -38.058 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -547.576229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576229 (E_RNA) where: Base-Base interactions energy: -348.745 where: short stacking energy: -149.190 Base-Backbone interact. energy: 1.659 local terms energy: -200.489922 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -35.519 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -555.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505430 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -145.864 Base-Backbone interact. energy: -1.072 local terms energy: -189.833495 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -29.043 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: 86 Temperature: 1.350000 Total energy: -452.688566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.688566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.688566 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -154.065 Base-Backbone interact. energy: 1.069 local terms energy: -144.639892 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -960.743436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.743436 (E_RNA) where: Base-Base interactions energy: -675.532 where: short stacking energy: -291.124 Base-Backbone interact. energy: -0.872 local terms energy: -284.338787 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -79.824 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: 87 Temperature: 0.950000 Total energy: -900.272804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.272804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.272804 (E_RNA) where: Base-Base interactions energy: -622.887 where: short stacking energy: -274.676 Base-Backbone interact. energy: -0.083 local terms energy: -277.302828 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -81.888 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: 87 Temperature: 1.000000 Total energy: -872.123890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.123890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.123890 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -260.458 Base-Backbone interact. energy: -0.288 local terms energy: -264.650615 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -76.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -773.302979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.302979 (E_RNA) where: Base-Base interactions energy: -536.117 where: short stacking energy: -227.168 Base-Backbone interact. energy: -1.621 local terms energy: -235.564803 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -812.850888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.850888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.850888 (E_RNA) where: Base-Base interactions energy: -568.253 where: short stacking energy: -240.543 Base-Backbone interact. energy: -1.561 local terms energy: -243.036465 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -771.626352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.626352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.626352 (E_RNA) where: Base-Base interactions energy: -547.905 where: short stacking energy: -233.223 Base-Backbone interact. energy: -0.091 local terms energy: -223.629910 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -599.507884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507884 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -165.444 Base-Backbone interact. energy: 0.506 local terms energy: -215.960804 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -37.135 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: 87 Temperature: 1.250000 Total energy: -611.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.474052 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -186.607 Base-Backbone interact. energy: -0.554 local terms energy: -206.393874 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -565.559755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559755 (E_RNA) where: Base-Base interactions energy: -348.645 where: short stacking energy: -164.331 Base-Backbone interact. energy: -1.163 local terms energy: -215.751384 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -437.549666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.549666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.549666 (E_RNA) where: Base-Base interactions energy: -275.125 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.672 local terms energy: -161.752640 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -962.700863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.700863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.700863 (E_RNA) where: Base-Base interactions energy: -678.431 where: short stacking energy: -285.689 Base-Backbone interact. energy: -1.060 local terms energy: -283.209937 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -82.577 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -896.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.336964 (E_RNA) where: Base-Base interactions energy: -623.377 where: short stacking energy: -278.842 Base-Backbone interact. energy: -1.327 local terms energy: -271.632851 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -81.564 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -876.168923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.168923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.168923 (E_RNA) where: Base-Base interactions energy: -605.208 where: short stacking energy: -259.124 Base-Backbone interact. energy: 3.379 local terms energy: -274.339897 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -782.373685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.373685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.373685 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -231.758 Base-Backbone interact. energy: 2.102 local terms energy: -274.445612 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -66.205 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -802.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.759145 (E_RNA) where: Base-Base interactions energy: -560.347 where: short stacking energy: -230.078 Base-Backbone interact. energy: -0.286 local terms energy: -242.126896 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -803.740233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.740233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.740233 (E_RNA) where: Base-Base interactions energy: -558.962 where: short stacking energy: -233.413 Base-Backbone interact. energy: -1.935 local terms energy: -242.842978 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -647.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.938197 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.054 local terms energy: -211.640378 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -587.130616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130616 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -172.924 Base-Backbone interact. energy: -1.608 local terms energy: -197.267917 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -35.359 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -547.495595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495595 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -169.491 Base-Backbone interact. energy: 1.560 local terms energy: -188.215739 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -496.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326163 (E_RNA) where: Base-Base interactions energy: -309.421 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.881 local terms energy: -187.787028 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -951.998845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.998845 (E_RNA) where: Base-Base interactions energy: -659.501 where: short stacking energy: -277.772 Base-Backbone interact. energy: 0.103 local terms energy: -292.601036 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -918.344451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.344451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.344451 (E_RNA) where: Base-Base interactions energy: -639.042 where: short stacking energy: -289.126 Base-Backbone interact. energy: 0.726 local terms energy: -280.028676 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -894.047051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.047051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.047051 (E_RNA) where: Base-Base interactions energy: -629.147 where: short stacking energy: -267.149 Base-Backbone interact. energy: -1.560 local terms energy: -263.340305 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -75.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -818.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431255 (E_RNA) where: Base-Base interactions energy: -583.083 where: short stacking energy: -247.052 Base-Backbone interact. energy: -1.544 local terms energy: -233.803796 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -766.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659833 (E_RNA) where: Base-Base interactions energy: -514.525 where: short stacking energy: -228.993 Base-Backbone interact. energy: -1.219 local terms energy: -250.915340 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -69.163 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -759.370588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.370588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.370588 (E_RNA) where: Base-Base interactions energy: -536.824 where: short stacking energy: -215.095 Base-Backbone interact. energy: -1.701 local terms energy: -220.845268 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -679.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.292584 (E_RNA) where: Base-Base interactions energy: -459.888 where: short stacking energy: -196.932 Base-Backbone interact. energy: 0.617 local terms energy: -220.021709 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -45.229 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -582.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949969 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -170.048 Base-Backbone interact. energy: 0.384 local terms energy: -189.429974 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -555.428369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428369 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.102 local terms energy: -195.707770 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -499.807777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.807777 (E_RNA) where: Base-Base interactions energy: -320.517 where: short stacking energy: -145.648 Base-Backbone interact. energy: -1.844 local terms energy: -177.446097 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -32.410 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -948.848696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.848696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.848696 (E_RNA) where: Base-Base interactions energy: -655.814 where: short stacking energy: -283.918 Base-Backbone interact. energy: -0.829 local terms energy: -292.206178 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -72.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -910.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.861032 (E_RNA) where: Base-Base interactions energy: -628.324 where: short stacking energy: -286.291 Base-Backbone interact. energy: 0.190 local terms energy: -282.727277 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -898.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.993805 (E_RNA) where: Base-Base interactions energy: -627.862 where: short stacking energy: -254.895 Base-Backbone interact. energy: -1.509 local terms energy: -269.622352 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -76.610 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -834.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.502222 (E_RNA) where: Base-Base interactions energy: -572.728 where: short stacking energy: -243.832 Base-Backbone interact. energy: 1.256 local terms energy: -263.030117 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -787.678960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.678960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.678960 (E_RNA) where: Base-Base interactions energy: -540.001 where: short stacking energy: -240.464 Base-Backbone interact. energy: -0.521 local terms energy: -247.157131 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -51.860 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -751.884967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.884967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.884967 (E_RNA) where: Base-Base interactions energy: -504.325 where: short stacking energy: -228.812 Base-Backbone interact. energy: -0.800 local terms energy: -246.760460 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -656.189083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.189083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.189083 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -200.962 Base-Backbone interact. energy: -0.920 local terms energy: -207.518480 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -584.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938488 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -189.449 Base-Backbone interact. energy: 4.052 local terms energy: -183.647916 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -38.167 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: 90 Temperature: 1.300000 Total energy: -530.799516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.799516 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.640 local terms energy: -176.605801 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -29.351 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -478.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.921266 (E_RNA) where: Base-Base interactions energy: -303.348 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.754 local terms energy: -176.327496 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -929.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.686092 (E_RNA) where: Base-Base interactions energy: -658.117 where: short stacking energy: -276.723 Base-Backbone interact. energy: -0.100 local terms energy: -271.469457 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -891.568367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.568367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.568367 (E_RNA) where: Base-Base interactions energy: -619.987 where: short stacking energy: -280.721 Base-Backbone interact. energy: -1.478 local terms energy: -270.104318 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -874.593586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.593586 (E_RNA) where: Base-Base interactions energy: -594.913 where: short stacking energy: -244.032 Base-Backbone interact. energy: 0.880 local terms energy: -280.560477 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -805.008247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.008247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.008247 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -233.078 Base-Backbone interact. energy: 1.135 local terms energy: -236.703095 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -821.444525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.444525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.444525 (E_RNA) where: Base-Base interactions energy: -570.997 where: short stacking energy: -247.395 Base-Backbone interact. energy: -1.076 local terms energy: -249.371659 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -59.716 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -724.220824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.220824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.220824 (E_RNA) where: Base-Base interactions energy: -491.233 where: short stacking energy: -224.399 Base-Backbone interact. energy: -0.648 local terms energy: -232.340606 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -55.282 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -650.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.945651 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -180.012 Base-Backbone interact. energy: -2.011 local terms energy: -206.985708 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -586.615128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615128 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -185.504 Base-Backbone interact. energy: -0.392 local terms energy: -194.747985 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -573.718839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718839 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -147.658 Base-Backbone interact. energy: -1.182 local terms energy: -201.357416 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -37.524 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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -491.405659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.405659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.405659 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -149.591 Base-Backbone interact. energy: 2.286 local terms energy: -173.214803 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -30.347 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: 92 Temperature: 0.900000 Total energy: -937.319818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.319818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.319818 (E_RNA) where: Base-Base interactions energy: -660.361 where: short stacking energy: -284.892 Base-Backbone interact. energy: -0.485 local terms energy: -276.474414 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -78.390 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -904.966033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.966033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.966033 (E_RNA) where: Base-Base interactions energy: -639.901 where: short stacking energy: -264.209 Base-Backbone interact. energy: -1.368 local terms energy: -263.697859 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -79.605 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -883.832020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.832020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.832020 (E_RNA) where: Base-Base interactions energy: -619.553 where: short stacking energy: -261.083 Base-Backbone interact. energy: -0.527 local terms energy: -263.751524 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -796.251400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.251400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.251400 (E_RNA) where: Base-Base interactions energy: -558.635 where: short stacking energy: -250.833 Base-Backbone interact. energy: 0.893 local terms energy: -238.508629 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -815.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.984544 (E_RNA) where: Base-Base interactions energy: -577.763 where: short stacking energy: -246.019 Base-Backbone interact. energy: -0.667 local terms energy: -237.555306 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -738.482289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.482289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.482289 (E_RNA) where: Base-Base interactions energy: -494.547 where: short stacking energy: -224.843 Base-Backbone interact. energy: -3.061 local terms energy: -240.874107 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -59.152 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -689.743198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.743198 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -195.830 Base-Backbone interact. energy: -2.314 local terms energy: -230.137528 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -554.139597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139597 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.851 local terms energy: -189.908516 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -552.999303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999303 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -160.946 Base-Backbone interact. energy: 0.066 local terms energy: -181.397419 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -480.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063704 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -144.984 Base-Backbone interact. energy: 0.594 local terms energy: -173.697009 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -17.566 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -951.851827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.851827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.851827 (E_RNA) where: Base-Base interactions energy: -663.994 where: short stacking energy: -291.131 Base-Backbone interact. energy: -0.753 local terms energy: -287.105358 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -905.458009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.458009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.458009 (E_RNA) where: Base-Base interactions energy: -620.435 where: short stacking energy: -296.144 Base-Backbone interact. energy: -0.521 local terms energy: -284.502098 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -903.174278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.174278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.174278 (E_RNA) where: Base-Base interactions energy: -627.079 where: short stacking energy: -270.991 Base-Backbone interact. energy: 1.063 local terms energy: -277.158114 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -822.109059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.109059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.109059 (E_RNA) where: Base-Base interactions energy: -582.614 where: short stacking energy: -259.747 Base-Backbone interact. energy: -0.764 local terms energy: -238.730660 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -59.427 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -793.643894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.643894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.643894 (E_RNA) where: Base-Base interactions energy: -559.561 where: short stacking energy: -245.835 Base-Backbone interact. energy: 0.376 local terms energy: -234.458261 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -742.053721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.053721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.053721 (E_RNA) where: Base-Base interactions energy: -493.906 where: short stacking energy: -214.551 Base-Backbone interact. energy: -1.478 local terms energy: -246.669746 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -654.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.744687 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -196.010 Base-Backbone interact. energy: -1.884 local terms energy: -200.692462 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -46.326 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -579.911323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911323 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -160.304 Base-Backbone interact. energy: -1.420 local terms energy: -190.542947 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -30.941 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -553.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195682 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -161.029 Base-Backbone interact. energy: 4.619 local terms energy: -194.457462 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -454.346353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.346353 (E_RNA) where: Base-Base interactions energy: -275.093 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.407 local terms energy: -178.845785 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -13.035 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: 94 Temperature: 0.900000 Total energy: -934.050379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.050379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.050379 (E_RNA) where: Base-Base interactions energy: -644.205 where: short stacking energy: -271.596 Base-Backbone interact. energy: -0.982 local terms energy: -288.863539 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -920.073644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.073644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.073644 (E_RNA) where: Base-Base interactions energy: -642.517 where: short stacking energy: -283.900 Base-Backbone interact. energy: -0.240 local terms energy: -277.316327 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -81.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -887.987107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.987107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.987107 (E_RNA) where: Base-Base interactions energy: -624.724 where: short stacking energy: -266.239 Base-Backbone interact. energy: -0.511 local terms energy: -262.752924 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -785.687673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.687673 (E_RNA) where: Base-Base interactions energy: -540.844 where: short stacking energy: -235.374 Base-Backbone interact. energy: 2.866 local terms energy: -247.708933 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -819.912295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.912295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.912295 (E_RNA) where: Base-Base interactions energy: -591.989 where: short stacking energy: -262.829 Base-Backbone interact. energy: 1.713 local terms energy: -229.636041 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -735.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.149875 (E_RNA) where: Base-Base interactions energy: -495.959 where: short stacking energy: -211.885 Base-Backbone interact. energy: -1.024 local terms energy: -238.166934 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -616.664646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.664646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.664646 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.616 local terms energy: -194.962319 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -38.053 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -579.465631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465631 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -165.810 Base-Backbone interact. energy: 0.065 local terms energy: -190.796628 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -548.444115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.444115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444115 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -160.934 Base-Backbone interact. energy: 0.995 local terms energy: -189.357714 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -473.963240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.963240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.963240 (E_RNA) where: Base-Base interactions energy: -301.385 where: short stacking energy: -131.234 Base-Backbone interact. energy: -1.489 local terms energy: -171.089406 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -954.172192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.172192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.172192 (E_RNA) where: Base-Base interactions energy: -659.226 where: short stacking energy: -297.165 Base-Backbone interact. energy: 0.025 local terms energy: -294.971384 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -82.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -906.561868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.561868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.561868 (E_RNA) where: Base-Base interactions energy: -630.875 where: short stacking energy: -261.973 Base-Backbone interact. energy: -1.192 local terms energy: -274.495568 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -905.018924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.018924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.018924 (E_RNA) where: Base-Base interactions energy: -645.651 where: short stacking energy: -267.103 Base-Backbone interact. energy: -3.874 local terms energy: -255.493319 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -794.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.759698 (E_RNA) where: Base-Base interactions energy: -545.047 where: short stacking energy: -253.055 Base-Backbone interact. energy: 0.443 local terms energy: -250.155791 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -800.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429164 (E_RNA) where: Base-Base interactions energy: -550.116 where: short stacking energy: -252.483 Base-Backbone interact. energy: 0.654 local terms energy: -250.966902 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -773.797054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.797054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.797054 (E_RNA) where: Base-Base interactions energy: -522.046 where: short stacking energy: -246.656 Base-Backbone interact. energy: -1.259 local terms energy: -250.492532 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -651.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.212195 (E_RNA) where: Base-Base interactions energy: -454.536 where: short stacking energy: -188.264 Base-Backbone interact. energy: 0.863 local terms energy: -197.539298 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -37.134 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: 95 Temperature: 1.250000 Total energy: -566.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927044 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -159.989 Base-Backbone interact. energy: 3.337 local terms energy: -201.231494 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -33.165 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: 95 Temperature: 1.300000 Total energy: -535.069347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.069347 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -149.825 Base-Backbone interact. energy: -1.294 local terms energy: -198.091510 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -22.781 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: 95 Temperature: 1.350000 Total energy: -524.489902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489902 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.462 local terms energy: -198.708018 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -924.390400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.390400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.390400 (E_RNA) where: Base-Base interactions energy: -644.150 where: short stacking energy: -271.145 Base-Backbone interact. energy: -0.737 local terms energy: -279.503549 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -77.985 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: 96 Temperature: 0.950000 Total energy: -937.516559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.516559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.516559 (E_RNA) where: Base-Base interactions energy: -656.344 where: short stacking energy: -283.748 Base-Backbone interact. energy: -1.728 local terms energy: -279.445213 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -905.656849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.656849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.656849 (E_RNA) where: Base-Base interactions energy: -644.769 where: short stacking energy: -268.219 Base-Backbone interact. energy: -0.270 local terms energy: -260.618465 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -75.760 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -791.200932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.200932 (E_RNA) where: Base-Base interactions energy: -552.877 where: short stacking energy: -245.121 Base-Backbone interact. energy: -0.299 local terms energy: -238.025483 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -57.735 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -812.617031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.617031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.617031 (E_RNA) where: Base-Base interactions energy: -568.722 where: short stacking energy: -254.336 Base-Backbone interact. energy: -0.829 local terms energy: -243.066120 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -740.768299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.768299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.768299 (E_RNA) where: Base-Base interactions energy: -498.696 where: short stacking energy: -229.864 Base-Backbone interact. energy: -0.153 local terms energy: -241.918895 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -635.462194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.462194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.462194 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -194.939 Base-Backbone interact. energy: 2.412 local terms energy: -218.631428 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -574.894938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894938 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.352 local terms energy: -187.810507 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -539.691864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691864 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.775 local terms energy: -191.039353 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -34.641 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -507.539161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539161 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -143.773 Base-Backbone interact. energy: 2.630 local terms energy: -172.733277 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -25.930 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -940.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.663024 (E_RNA) where: Base-Base interactions energy: -667.951 where: short stacking energy: -295.697 Base-Backbone interact. energy: -0.582 local terms energy: -272.130430 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -937.023159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.023159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.023159 (E_RNA) where: Base-Base interactions energy: -660.396 where: short stacking energy: -291.393 Base-Backbone interact. energy: -2.542 local terms energy: -274.085629 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -77.715 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -911.078538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.078538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.078538 (E_RNA) where: Base-Base interactions energy: -642.861 where: short stacking energy: -276.694 Base-Backbone interact. energy: -0.310 local terms energy: -267.907656 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -820.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.218955 (E_RNA) where: Base-Base interactions energy: -570.856 where: short stacking energy: -244.857 Base-Backbone interact. energy: 1.427 local terms energy: -250.789067 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -785.196688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.196688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.196688 (E_RNA) where: Base-Base interactions energy: -540.357 where: short stacking energy: -251.486 Base-Backbone interact. energy: -0.744 local terms energy: -244.095813 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -747.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.598654 (E_RNA) where: Base-Base interactions energy: -512.692 where: short stacking energy: -240.353 Base-Backbone interact. energy: 0.335 local terms energy: -235.240899 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -691.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.578002 (E_RNA) where: Base-Base interactions energy: -487.263 where: short stacking energy: -208.082 Base-Backbone interact. energy: -1.777 local terms energy: -202.537963 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -521.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479080 (E_RNA) where: Base-Base interactions energy: -328.993 where: short stacking energy: -143.888 Base-Backbone interact. energy: 0.677 local terms energy: -193.163788 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -30.192 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: 97 Temperature: 1.300000 Total energy: -589.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163172 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -173.150 Base-Backbone interact. energy: -1.210 local terms energy: -202.449776 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -511.370957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370957 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.921 local terms energy: -177.223232 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -32.294 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -959.463635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.463635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.463635 (E_RNA) where: Base-Base interactions energy: -671.242 where: short stacking energy: -287.804 Base-Backbone interact. energy: -0.957 local terms energy: -287.265088 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -901.363387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.363387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.363387 (E_RNA) where: Base-Base interactions energy: -623.117 where: short stacking energy: -269.149 Base-Backbone interact. energy: -1.109 local terms energy: -277.137006 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -80.220 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -905.409222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.409222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.409222 (E_RNA) where: Base-Base interactions energy: -636.721 where: short stacking energy: -268.737 Base-Backbone interact. energy: -0.239 local terms energy: -268.449628 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -840.261585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.261585 (E_RNA) where: Base-Base interactions energy: -572.276 where: short stacking energy: -270.795 Base-Backbone interact. energy: -0.286 local terms energy: -267.699663 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -778.435418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.435418 (E_RNA) where: Base-Base interactions energy: -536.861 where: short stacking energy: -240.481 Base-Backbone interact. energy: -0.112 local terms energy: -241.462989 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -66.453 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -726.061475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.061475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.061475 (E_RNA) where: Base-Base interactions energy: -480.283 where: short stacking energy: -213.638 Base-Backbone interact. energy: -0.261 local terms energy: -245.517070 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -675.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.352192 (E_RNA) where: Base-Base interactions energy: -459.418 where: short stacking energy: -206.517 Base-Backbone interact. energy: -0.641 local terms energy: -215.292694 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -51.661 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: 98 Temperature: 1.250000 Total energy: -584.355149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355149 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -177.119 Base-Backbone interact. energy: 0.094 local terms energy: -194.516487 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -569.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119996 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.534 local terms energy: -199.200283 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -469.768745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.768745 (E_RNA) where: Base-Base interactions energy: -289.704 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.612 local terms energy: -179.452981 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -947.271603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.271603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.271603 (E_RNA) where: Base-Base interactions energy: -666.608 where: short stacking energy: -289.116 Base-Backbone interact. energy: -1.800 local terms energy: -278.863134 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -81.451 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -899.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.735736 (E_RNA) where: Base-Base interactions energy: -651.871 where: short stacking energy: -271.541 Base-Backbone interact. energy: -0.797 local terms energy: -247.067063 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -72.568 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -873.370421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.370421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.370421 (E_RNA) where: Base-Base interactions energy: -620.150 where: short stacking energy: -249.271 Base-Backbone interact. energy: -0.335 local terms energy: -252.884785 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -831.432725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.432725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.432725 (E_RNA) where: Base-Base interactions energy: -567.229 where: short stacking energy: -254.316 Base-Backbone interact. energy: -1.022 local terms energy: -263.182485 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -769.321402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.321402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.321402 (E_RNA) where: Base-Base interactions energy: -523.519 where: short stacking energy: -237.264 Base-Backbone interact. energy: -0.552 local terms energy: -245.251134 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -673.300828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.300828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300828 (E_RNA) where: Base-Base interactions energy: -469.371 where: short stacking energy: -181.415 Base-Backbone interact. energy: -2.642 local terms energy: -201.287973 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -694.936192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.936192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.936192 (E_RNA) where: Base-Base interactions energy: -470.710 where: short stacking energy: -215.219 Base-Backbone interact. energy: -0.334 local terms energy: -223.892308 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -582.883471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883471 (E_RNA) where: Base-Base interactions energy: -384.653 where: short stacking energy: -173.127 Base-Backbone interact. energy: 1.430 local terms energy: -199.660341 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -516.955315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.955315 (E_RNA) where: Base-Base interactions energy: -327.142 where: short stacking energy: -153.799 Base-Backbone interact. energy: 0.976 local terms energy: -190.789223 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.094 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -451.487902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.487902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.487902 (E_RNA) where: Base-Base interactions energy: -294.903 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.187 local terms energy: -156.397950 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.648 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: 100 Temperature: 0.900000 Total energy: -955.469793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.469793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.469793 (E_RNA) where: Base-Base interactions energy: -676.735 where: short stacking energy: -290.376 Base-Backbone interact. energy: -1.286 local terms energy: -277.448420 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -917.272348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.272348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.272348 (E_RNA) where: Base-Base interactions energy: -643.451 where: short stacking energy: -271.358 Base-Backbone interact. energy: -0.220 local terms energy: -273.601827 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -893.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.695769 (E_RNA) where: Base-Base interactions energy: -632.295 where: short stacking energy: -259.702 Base-Backbone interact. energy: -1.398 local terms energy: -260.002499 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -850.547925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.547925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.547925 (E_RNA) where: Base-Base interactions energy: -579.323 where: short stacking energy: -264.179 Base-Backbone interact. energy: -0.293 local terms energy: -270.931730 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -83.509 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -784.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.605835 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -241.990 Base-Backbone interact. energy: -1.046 local terms energy: -250.708210 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -683.723343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.723343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.723343 (E_RNA) where: Base-Base interactions energy: -466.084 where: short stacking energy: -187.135 Base-Backbone interact. energy: -1.515 local terms energy: -216.124516 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -47.654 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -725.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.572342 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -209.471 Base-Backbone interact. energy: -0.874 local terms energy: -238.816821 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -563.959374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959374 (E_RNA) where: Base-Base interactions energy: -375.683 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.412 local terms energy: -187.864319 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -516.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271129 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -158.814 Base-Backbone interact. energy: 1.247 local terms energy: -188.352527 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -501.094254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.094254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094254 (E_RNA) where: Base-Base interactions energy: -321.123 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.678 local terms energy: -179.293016 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -24.842 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: 101 Temperature: 0.900000 Total energy: -959.150430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.150430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.150430 (E_RNA) where: Base-Base interactions energy: -679.221 where: short stacking energy: -301.076 Base-Backbone interact. energy: -0.557 local terms energy: -279.372915 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -80.843 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -942.731708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.731708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.731708 (E_RNA) where: Base-Base interactions energy: -659.519 where: short stacking energy: -280.600 Base-Backbone interact. energy: -1.024 local terms energy: -282.188465 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -86.679 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -884.312706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.312706 (E_RNA) where: Base-Base interactions energy: -625.069 where: short stacking energy: -257.681 Base-Backbone interact. energy: 0.771 local terms energy: -260.014301 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -65.821 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -869.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.467176 (E_RNA) where: Base-Base interactions energy: -598.256 where: short stacking energy: -268.240 Base-Backbone interact. energy: -1.322 local terms energy: -269.889798 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -73.421 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -775.396662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.396662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.396662 (E_RNA) where: Base-Base interactions energy: -537.338 where: short stacking energy: -249.793 Base-Backbone interact. energy: -0.014 local terms energy: -238.044435 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -68.195 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: 101 Temperature: 1.150000 Total energy: -760.997756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.997756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.997756 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -230.623 Base-Backbone interact. energy: -2.128 local terms energy: -227.766445 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -666.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.161024 (E_RNA) where: Base-Base interactions energy: -460.868 where: short stacking energy: -201.491 Base-Backbone interact. energy: -1.855 local terms energy: -203.437673 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -35.326 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -587.870793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870793 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -174.367 Base-Backbone interact. energy: -1.392 local terms energy: -196.282343 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -513.442186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442186 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -163.740 Base-Backbone interact. energy: -1.031 local terms energy: -185.532725 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -516.869138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869138 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.256 local terms energy: -191.600124 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -948.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.931293 (E_RNA) where: Base-Base interactions energy: -660.338 where: short stacking energy: -286.027 Base-Backbone interact. energy: 2.651 local terms energy: -291.243825 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -929.448523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.448523 (E_RNA) where: Base-Base interactions energy: -627.755 where: short stacking energy: -288.442 Base-Backbone interact. energy: -0.488 local terms energy: -301.204780 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -888.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.358276 (E_RNA) where: Base-Base interactions energy: -625.781 where: short stacking energy: -270.455 Base-Backbone interact. energy: -1.566 local terms energy: -261.011421 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -839.855514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.855514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.855514 (E_RNA) where: Base-Base interactions energy: -579.143 where: short stacking energy: -266.894 Base-Backbone interact. energy: -0.819 local terms energy: -259.893655 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -775.796802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.796802 (E_RNA) where: Base-Base interactions energy: -534.522 where: short stacking energy: -232.616 Base-Backbone interact. energy: -0.667 local terms energy: -240.607299 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -725.334034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.334034 (E_RNA) where: Base-Base interactions energy: -478.482 where: short stacking energy: -211.753 Base-Backbone interact. energy: -1.451 local terms energy: -245.401638 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -681.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.030277 (E_RNA) where: Base-Base interactions energy: -452.785 where: short stacking energy: -174.592 Base-Backbone interact. energy: 1.599 local terms energy: -229.843538 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -579.885984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885984 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.609 local terms energy: -205.449407 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -558.875118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875118 (E_RNA) where: Base-Base interactions energy: -355.823 where: short stacking energy: -161.200 Base-Backbone interact. energy: -1.007 local terms energy: -202.045361 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -475.638071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.638071 (E_RNA) where: Base-Base interactions energy: -295.085 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.596 local terms energy: -179.957365 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -26.918 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -958.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.962821 (E_RNA) where: Base-Base interactions energy: -675.901 where: short stacking energy: -284.456 Base-Backbone interact. energy: 2.501 local terms energy: -285.563385 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -76.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -920.128862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.128862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.128862 (E_RNA) where: Base-Base interactions energy: -644.292 where: short stacking energy: -260.485 Base-Backbone interact. energy: -3.022 local terms energy: -272.814666 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -910.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.139955 (E_RNA) where: Base-Base interactions energy: -645.277 where: short stacking energy: -272.139 Base-Backbone interact. energy: -1.964 local terms energy: -262.899690 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -838.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.793653 (E_RNA) where: Base-Base interactions energy: -571.167 where: short stacking energy: -258.153 Base-Backbone interact. energy: -0.081 local terms energy: -267.545000 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -808.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.071012 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -245.218 Base-Backbone interact. energy: -0.878 local terms energy: -250.947352 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -715.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.518109 (E_RNA) where: Base-Base interactions energy: -486.335 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.625 local terms energy: -228.558229 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -680.249497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.249497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249497 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -189.025 Base-Backbone interact. energy: -2.489 local terms energy: -202.030505 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -624.230412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.230412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230412 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -193.582 Base-Backbone interact. energy: 6.984 local terms energy: -215.312559 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -530.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155927 (E_RNA) where: Base-Base interactions energy: -344.360 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.430 local terms energy: -185.366241 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -484.662083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662083 (E_RNA) where: Base-Base interactions energy: -304.553 where: short stacking energy: -141.903 Base-Backbone interact. energy: -1.169 local terms energy: -178.939819 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -949.737805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.737805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.737805 (E_RNA) where: Base-Base interactions energy: -676.488 where: short stacking energy: -284.875 Base-Backbone interact. energy: -1.978 local terms energy: -271.271383 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -75.319 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -912.306040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.306040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.306040 (E_RNA) where: Base-Base interactions energy: -646.386 where: short stacking energy: -259.934 Base-Backbone interact. energy: -1.028 local terms energy: -264.891839 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -887.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.719250 (E_RNA) where: Base-Base interactions energy: -614.420 where: short stacking energy: -267.345 Base-Backbone interact. energy: -1.873 local terms energy: -271.425663 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -80.527 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -843.852279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.852279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.852279 (E_RNA) where: Base-Base interactions energy: -598.754 where: short stacking energy: -243.709 Base-Backbone interact. energy: -0.649 local terms energy: -244.448785 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -793.956886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.956886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.956886 (E_RNA) where: Base-Base interactions energy: -548.191 where: short stacking energy: -244.325 Base-Backbone interact. energy: 0.189 local terms energy: -245.955374 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -729.935669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.935669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.935669 (E_RNA) where: Base-Base interactions energy: -497.080 where: short stacking energy: -211.964 Base-Backbone interact. energy: 0.240 local terms energy: -233.096577 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -670.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.302608 (E_RNA) where: Base-Base interactions energy: -468.855 where: short stacking energy: -190.769 Base-Backbone interact. energy: -1.796 local terms energy: -199.652023 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -49.164 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -591.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979723 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -177.961 Base-Backbone interact. energy: 0.841 local terms energy: -213.695088 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -530.810806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810806 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -162.888 Base-Backbone interact. energy: -1.139 local terms energy: -184.027273 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -539.111385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.111385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111385 (E_RNA) where: Base-Base interactions energy: -355.080 where: short stacking energy: -163.487 Base-Backbone interact. energy: -1.025 local terms energy: -183.006440 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -939.693980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.693980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.693980 (E_RNA) where: Base-Base interactions energy: -660.959 where: short stacking energy: -285.836 Base-Backbone interact. energy: -0.764 local terms energy: -277.971449 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -904.985127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.985127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.985127 (E_RNA) where: Base-Base interactions energy: -626.573 where: short stacking energy: -283.648 Base-Backbone interact. energy: -1.512 local terms energy: -276.899992 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -892.060592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.060592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.060592 (E_RNA) where: Base-Base interactions energy: -630.403 where: short stacking energy: -256.636 Base-Backbone interact. energy: -1.204 local terms energy: -260.453912 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -871.169833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.169833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.169833 (E_RNA) where: Base-Base interactions energy: -614.771 where: short stacking energy: -257.122 Base-Backbone interact. energy: 1.521 local terms energy: -257.919757 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -789.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.872660 (E_RNA) where: Base-Base interactions energy: -548.163 where: short stacking energy: -221.665 Base-Backbone interact. energy: -1.215 local terms energy: -240.494665 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -59.338 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -758.289159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.289159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.289159 (E_RNA) where: Base-Base interactions energy: -520.479 where: short stacking energy: -221.420 Base-Backbone interact. energy: -0.546 local terms energy: -237.263745 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -687.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.175595 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -198.506 Base-Backbone interact. energy: 0.666 local terms energy: -215.426122 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -573.128795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128795 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -183.716 Base-Backbone interact. energy: -0.548 local terms energy: -182.592461 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -504.026323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026323 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.820 local terms energy: -173.157228 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -543.042726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042726 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -161.363 Base-Backbone interact. energy: -1.656 local terms energy: -177.260869 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -954.743218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.743218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.743218 (E_RNA) where: Base-Base interactions energy: -667.608 where: short stacking energy: -291.191 Base-Backbone interact. energy: -0.643 local terms energy: -286.491625 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -84.684 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: 106 Temperature: 0.950000 Total energy: -922.380953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.380953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.380953 (E_RNA) where: Base-Base interactions energy: -643.281 where: short stacking energy: -279.416 Base-Backbone interact. energy: -0.439 local terms energy: -278.660992 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -79.273 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -890.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.930575 (E_RNA) where: Base-Base interactions energy: -622.617 where: short stacking energy: -265.886 Base-Backbone interact. energy: -2.813 local terms energy: -265.501261 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -72.815 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -842.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.559015 (E_RNA) where: Base-Base interactions energy: -583.437 where: short stacking energy: -266.057 Base-Backbone interact. energy: -1.076 local terms energy: -258.045837 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -74.012 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -803.521417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.521417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.521417 (E_RNA) where: Base-Base interactions energy: -537.721 where: short stacking energy: -230.770 Base-Backbone interact. energy: -1.313 local terms energy: -264.487065 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -733.268808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.268808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.268808 (E_RNA) where: Base-Base interactions energy: -510.029 where: short stacking energy: -231.016 Base-Backbone interact. energy: -2.230 local terms energy: -221.009942 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -646.700700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.700700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.700700 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -199.475 Base-Backbone interact. energy: 0.483 local terms energy: -204.290234 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -564.825905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825905 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -168.758 Base-Backbone interact. energy: 0.952 local terms energy: -205.851560 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -38.453 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -525.964392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964392 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.264 local terms energy: -175.894155 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -18.884 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -461.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.297045 (E_RNA) where: Base-Base interactions energy: -290.976 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.080 local terms energy: -170.241625 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -933.621830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.621830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.621830 (E_RNA) where: Base-Base interactions energy: -644.143 where: short stacking energy: -284.322 Base-Backbone interact. energy: -0.584 local terms energy: -288.894982 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -927.224551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.224551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.224551 (E_RNA) where: Base-Base interactions energy: -652.935 where: short stacking energy: -271.604 Base-Backbone interact. energy: -1.220 local terms energy: -273.070235 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -73.625 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -891.884414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.884414 (E_RNA) where: Base-Base interactions energy: -636.093 where: short stacking energy: -262.219 Base-Backbone interact. energy: -0.590 local terms energy: -255.201231 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -811.358635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.358635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.358635 (E_RNA) where: Base-Base interactions energy: -562.245 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.464 local terms energy: -248.649380 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -810.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.468940 (E_RNA) where: Base-Base interactions energy: -570.429 where: short stacking energy: -223.375 Base-Backbone interact. energy: -1.939 local terms energy: -238.100859 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -50.680 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: 107 Temperature: 1.150000 Total energy: -733.249828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.249828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.249828 (E_RNA) where: Base-Base interactions energy: -500.773 where: short stacking energy: -232.097 Base-Backbone interact. energy: 0.973 local terms energy: -233.450064 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -668.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.841396 (E_RNA) where: Base-Base interactions energy: -454.650 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.154 local terms energy: -214.037362 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -613.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.624741 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.612 local terms energy: -186.157827 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -35.906 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -562.426285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426285 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.234 local terms energy: -200.482217 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -447.107544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.107544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.107544 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -135.887 Base-Backbone interact. energy: -1.608 local terms energy: -176.327809 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -931.068453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.068453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.068453 (E_RNA) where: Base-Base interactions energy: -647.881 where: short stacking energy: -286.805 Base-Backbone interact. energy: 0.106 local terms energy: -283.293049 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -928.305259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.305259 (E_RNA) where: Base-Base interactions energy: -633.243 where: short stacking energy: -283.320 Base-Backbone interact. energy: -0.174 local terms energy: -294.888543 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -79.320 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -887.188733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.188733 (E_RNA) where: Base-Base interactions energy: -628.072 where: short stacking energy: -244.760 Base-Backbone interact. energy: -1.120 local terms energy: -257.996431 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -70.647 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -812.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.658202 (E_RNA) where: Base-Base interactions energy: -558.775 where: short stacking energy: -247.141 Base-Backbone interact. energy: -1.276 local terms energy: -252.607450 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -811.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.083171 (E_RNA) where: Base-Base interactions energy: -575.699 where: short stacking energy: -217.232 Base-Backbone interact. energy: 0.758 local terms energy: -236.142199 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -52.814 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -739.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.616290 (E_RNA) where: Base-Base interactions energy: -500.168 where: short stacking energy: -227.305 Base-Backbone interact. energy: -1.745 local terms energy: -237.702822 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -55.393 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -687.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486905 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -206.395 Base-Backbone interact. energy: -0.360 local terms energy: -224.213384 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -602.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133156 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -179.594 Base-Backbone interact. energy: 0.135 local terms energy: -209.925565 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -41.350 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -524.777309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777309 (E_RNA) where: Base-Base interactions energy: -331.966 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.622 local terms energy: -192.189878 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -23.665 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -390.645205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.645205 (E_RNA) where: Base-Base interactions energy: -233.782 where: short stacking energy: -110.101 Base-Backbone interact. energy: -1.553 local terms energy: -155.309710 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -935.636656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.636656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.636656 (E_RNA) where: Base-Base interactions energy: -633.056 where: short stacking energy: -297.902 Base-Backbone interact. energy: -1.161 local terms energy: -301.419949 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -82.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -928.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.284251 (E_RNA) where: Base-Base interactions energy: -650.983 where: short stacking energy: -286.209 Base-Backbone interact. energy: -1.394 local terms energy: -275.907312 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -80.532 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -904.229253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.229253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.229253 (E_RNA) where: Base-Base interactions energy: -638.924 where: short stacking energy: -253.394 Base-Backbone interact. energy: -0.828 local terms energy: -264.477406 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -74.043 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -823.081497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.081497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.081497 (E_RNA) where: Base-Base interactions energy: -571.012 where: short stacking energy: -246.071 Base-Backbone interact. energy: -0.683 local terms energy: -251.386403 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -57.711 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: 109 Temperature: 1.100000 Total energy: -790.926099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.926099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.926099 (E_RNA) where: Base-Base interactions energy: -528.355 where: short stacking energy: -238.042 Base-Backbone interact. energy: -3.370 local terms energy: -259.201366 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -731.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.292230 (E_RNA) where: Base-Base interactions energy: -501.053 where: short stacking energy: -216.876 Base-Backbone interact. energy: -0.176 local terms energy: -230.064051 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -53.407 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -726.574257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.574257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.574257 (E_RNA) where: Base-Base interactions energy: -496.047 where: short stacking energy: -214.027 Base-Backbone interact. energy: -1.443 local terms energy: -229.084212 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -579.505874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505874 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -162.306 Base-Backbone interact. energy: 0.136 local terms energy: -197.302959 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -514.896037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896037 (E_RNA) where: Base-Base interactions energy: -329.212 where: short stacking energy: -138.874 Base-Backbone interact. energy: 0.633 local terms energy: -186.317427 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -423.592586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.592586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.592586 (E_RNA) where: Base-Base interactions energy: -238.867 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.775 local terms energy: -183.950581 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -936.453626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.453626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.453626 (E_RNA) where: Base-Base interactions energy: -642.588 where: short stacking energy: -282.020 Base-Backbone interact. energy: -1.027 local terms energy: -292.838319 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -923.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.422843 (E_RNA) where: Base-Base interactions energy: -643.431 where: short stacking energy: -273.902 Base-Backbone interact. energy: 1.523 local terms energy: -281.514743 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -78.050 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -881.113042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.113042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.113042 (E_RNA) where: Base-Base interactions energy: -627.741 where: short stacking energy: -271.917 Base-Backbone interact. energy: 3.027 local terms energy: -256.399468 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -786.337408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.337408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.337408 (E_RNA) where: Base-Base interactions energy: -553.997 where: short stacking energy: -236.269 Base-Backbone interact. energy: -0.343 local terms energy: -231.996926 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -54.082 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -771.426037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.426037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.426037 (E_RNA) where: Base-Base interactions energy: -512.250 where: short stacking energy: -220.333 Base-Backbone interact. energy: -0.988 local terms energy: -258.187747 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -62.345 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -739.720418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.720418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.720418 (E_RNA) where: Base-Base interactions energy: -506.359 where: short stacking energy: -219.207 Base-Backbone interact. energy: -1.976 local terms energy: -231.385247 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -51.242 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -657.738125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.738125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.738125 (E_RNA) where: Base-Base interactions energy: -451.304 where: short stacking energy: -192.727 Base-Backbone interact. energy: -2.397 local terms energy: -204.036692 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -38.130 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -508.960530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.960530 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -154.369 Base-Backbone interact. energy: 0.861 local terms energy: -184.309865 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -549.156633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156633 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -169.296 Base-Backbone interact. energy: -1.465 local terms energy: -154.634643 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -24.387 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -397.217854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217854 (E_RNA) where: Base-Base interactions energy: -238.053 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.897 local terms energy: -158.267477 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -935.072375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.072375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.072375 (E_RNA) where: Base-Base interactions energy: -644.725 where: short stacking energy: -291.222 Base-Backbone interact. energy: 1.785 local terms energy: -292.131593 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -82.647 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -915.306559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.306559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.306559 (E_RNA) where: Base-Base interactions energy: -631.411 where: short stacking energy: -271.771 Base-Backbone interact. energy: -1.165 local terms energy: -282.730162 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -878.472610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.472610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.472610 (E_RNA) where: Base-Base interactions energy: -619.316 where: short stacking energy: -253.930 Base-Backbone interact. energy: -0.849 local terms energy: -258.307525 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -821.331306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.331306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.331306 (E_RNA) where: Base-Base interactions energy: -557.339 where: short stacking energy: -243.047 Base-Backbone interact. energy: -0.399 local terms energy: -263.592903 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -757.031557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.031557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031557 (E_RNA) where: Base-Base interactions energy: -511.336 where: short stacking energy: -233.257 Base-Backbone interact. energy: -0.189 local terms energy: -245.507002 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -63.509 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -704.977926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.977926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.977926 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -195.375 Base-Backbone interact. energy: -0.277 local terms energy: -236.981580 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -610.641567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641567 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.967 local terms energy: -201.555641 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -606.800155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800155 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -175.394 Base-Backbone interact. energy: -1.777 local terms energy: -185.772358 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -34.637 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -505.101901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101901 (E_RNA) where: Base-Base interactions energy: -322.065 where: short stacking energy: -136.763 Base-Backbone interact. energy: 1.267 local terms energy: -184.303800 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -413.394752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.394752 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -116.596 Base-Backbone interact. energy: 3.078 local terms energy: -186.952397 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -929.268109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.268109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.268109 (E_RNA) where: Base-Base interactions energy: -624.460 where: short stacking energy: -275.247 Base-Backbone interact. energy: -1.529 local terms energy: -303.278937 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -922.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.561714 (E_RNA) where: Base-Base interactions energy: -650.923 where: short stacking energy: -295.180 Base-Backbone interact. energy: -0.902 local terms energy: -270.737108 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -79.372 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -905.300272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.300272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.300272 (E_RNA) where: Base-Base interactions energy: -624.332 where: short stacking energy: -263.463 Base-Backbone interact. energy: -1.012 local terms energy: -279.955625 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -72.657 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -840.851146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.851146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.851146 (E_RNA) where: Base-Base interactions energy: -578.282 where: short stacking energy: -243.969 Base-Backbone interact. energy: -0.602 local terms energy: -261.966860 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -776.479493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.479493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.479493 (E_RNA) where: Base-Base interactions energy: -534.307 where: short stacking energy: -244.921 Base-Backbone interact. energy: -1.540 local terms energy: -240.632566 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -697.079728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.079728 (E_RNA) where: Base-Base interactions energy: -475.994 where: short stacking energy: -216.581 Base-Backbone interact. energy: -0.675 local terms energy: -220.410362 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -669.642796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.642796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.642796 (E_RNA) where: Base-Base interactions energy: -463.806 where: short stacking energy: -214.575 Base-Backbone interact. energy: 0.285 local terms energy: -206.121556 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -48.698 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -573.760503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760503 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -163.933 Base-Backbone interact. energy: -3.465 local terms energy: -192.394285 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -432.282178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.282178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.282178 (E_RNA) where: Base-Base interactions energy: -263.535 where: short stacking energy: -137.227 Base-Backbone interact. energy: 2.633 local terms energy: -171.380504 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -520.315299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315299 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -147.927 Base-Backbone interact. energy: 0.670 local terms energy: -187.857657 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -15.017 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -929.245800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.245800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.245800 (E_RNA) where: Base-Base interactions energy: -638.863 where: short stacking energy: -278.480 Base-Backbone interact. energy: -1.038 local terms energy: -289.345232 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -918.907566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.907566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.907566 (E_RNA) where: Base-Base interactions energy: -643.331 where: short stacking energy: -268.953 Base-Backbone interact. energy: 2.556 local terms energy: -278.131983 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -887.797801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.797801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.797801 (E_RNA) where: Base-Base interactions energy: -612.179 where: short stacking energy: -260.846 Base-Backbone interact. energy: 1.468 local terms energy: -277.087051 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -860.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.963668 (E_RNA) where: Base-Base interactions energy: -600.769 where: short stacking energy: -275.414 Base-Backbone interact. energy: 0.659 local terms energy: -260.853852 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -778.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.987142 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -230.891 Base-Backbone interact. energy: 1.225 local terms energy: -257.207846 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -697.111772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.111772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.111772 (E_RNA) where: Base-Base interactions energy: -468.023 where: short stacking energy: -213.335 Base-Backbone interact. energy: -0.629 local terms energy: -228.459649 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -51.671 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -663.340708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.340708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340708 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -206.443 Base-Backbone interact. energy: -0.081 local terms energy: -211.144831 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -583.875775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875775 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.345 local terms energy: -187.438171 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -452.552035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.552035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.552035 (E_RNA) where: Base-Base interactions energy: -273.921 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.396 local terms energy: -178.235053 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.906 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -501.243753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.243753 (E_RNA) where: Base-Base interactions energy: -324.820 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.795 local terms energy: -175.629023 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -925.707881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.707881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.707881 (E_RNA) where: Base-Base interactions energy: -642.115 where: short stacking energy: -289.874 Base-Backbone interact. energy: -1.509 local terms energy: -282.083507 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -83.209 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -930.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.323255 (E_RNA) where: Base-Base interactions energy: -665.030 where: short stacking energy: -266.676 Base-Backbone interact. energy: -0.443 local terms energy: -264.850274 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -76.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -891.288692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.288692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.288692 (E_RNA) where: Base-Base interactions energy: -622.084 where: short stacking energy: -264.468 Base-Backbone interact. energy: -0.932 local terms energy: -268.273055 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -854.510913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.510913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.510913 (E_RNA) where: Base-Base interactions energy: -578.740 where: short stacking energy: -261.436 Base-Backbone interact. energy: -1.000 local terms energy: -274.771161 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -777.450219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.450219 (E_RNA) where: Base-Base interactions energy: -534.524 where: short stacking energy: -236.251 Base-Backbone interact. energy: 1.485 local terms energy: -244.411598 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -713.046142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.046142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.046142 (E_RNA) where: Base-Base interactions energy: -474.183 where: short stacking energy: -214.059 Base-Backbone interact. energy: -0.695 local terms energy: -238.167768 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -724.575080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.575080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.575080 (E_RNA) where: Base-Base interactions energy: -500.911 where: short stacking energy: -211.654 Base-Backbone interact. energy: 2.993 local terms energy: -226.657443 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -565.240568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240568 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.753 local terms energy: -183.055596 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -483.288137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288137 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.136 local terms energy: -169.704513 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -476.278103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.278103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.278103 (E_RNA) where: Base-Base interactions energy: -301.430 where: short stacking energy: -123.187 Base-Backbone interact. energy: 4.006 local terms energy: -178.853355 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.674 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -917.847310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.847310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.847310 (E_RNA) where: Base-Base interactions energy: -622.236 where: short stacking energy: -290.348 Base-Backbone interact. energy: -0.989 local terms energy: -294.623024 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -925.329777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.329777 (E_RNA) where: Base-Base interactions energy: -641.274 where: short stacking energy: -274.069 Base-Backbone interact. energy: -1.735 local terms energy: -282.321342 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -893.462480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.462480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.462480 (E_RNA) where: Base-Base interactions energy: -627.184 where: short stacking energy: -264.173 Base-Backbone interact. energy: 1.173 local terms energy: -267.451862 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -69.984 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: 115 Temperature: 1.050000 Total energy: -851.008907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.008907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.008907 (E_RNA) where: Base-Base interactions energy: -590.807 where: short stacking energy: -260.307 Base-Backbone interact. energy: -0.491 local terms energy: -259.710711 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -75.326 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -756.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.959918 (E_RNA) where: Base-Base interactions energy: -522.989 where: short stacking energy: -214.259 Base-Backbone interact. energy: 4.296 local terms energy: -238.266603 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -733.792854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.792854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.792854 (E_RNA) where: Base-Base interactions energy: -502.771 where: short stacking energy: -228.987 Base-Backbone interact. energy: -0.284 local terms energy: -230.737253 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -681.627064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.627064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.627064 (E_RNA) where: Base-Base interactions energy: -459.888 where: short stacking energy: -194.556 Base-Backbone interact. energy: 1.646 local terms energy: -223.384269 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -524.286180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.286180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.286180 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -150.370 Base-Backbone interact. energy: -1.873 local terms energy: -185.797379 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -509.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.402579 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -158.615 Base-Backbone interact. energy: 0.385 local terms energy: -189.443409 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -35.033 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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -492.048430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.048430 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -129.349 Base-Backbone interact. energy: -1.072 local terms energy: -173.801891 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -923.109753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.109753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.109753 (E_RNA) where: Base-Base interactions energy: -649.744 where: short stacking energy: -282.503 Base-Backbone interact. energy: -0.231 local terms energy: -273.134978 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -81.287 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: 116 Temperature: 0.950000 Total energy: -942.501472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.501472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.501472 (E_RNA) where: Base-Base interactions energy: -669.603 where: short stacking energy: -284.533 Base-Backbone interact. energy: -0.116 local terms energy: -272.781900 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -76.286 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -897.931611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.931611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.931611 (E_RNA) where: Base-Base interactions energy: -625.083 where: short stacking energy: -260.472 Base-Backbone interact. energy: -0.243 local terms energy: -272.605287 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -804.852201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.852201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.852201 (E_RNA) where: Base-Base interactions energy: -556.943 where: short stacking energy: -236.918 Base-Backbone interact. energy: -0.544 local terms energy: -247.364497 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -58.534 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -750.245678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.245678 (E_RNA) where: Base-Base interactions energy: -510.206 where: short stacking energy: -217.387 Base-Backbone interact. energy: 0.573 local terms energy: -240.612597 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -736.157610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.157610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.157610 (E_RNA) where: Base-Base interactions energy: -500.437 where: short stacking energy: -207.717 Base-Backbone interact. energy: -0.731 local terms energy: -234.989743 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -660.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.631841 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -193.435 Base-Backbone interact. energy: -1.980 local terms energy: -207.979907 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -45.146 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -512.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466730 (E_RNA) where: Base-Base interactions energy: -330.431 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.368 local terms energy: -181.667726 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -509.178224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178224 (E_RNA) where: Base-Base interactions energy: -305.682 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.147 local terms energy: -203.349131 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -496.108291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.108291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108291 (E_RNA) where: Base-Base interactions energy: -317.448 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.015 local terms energy: -177.644841 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -19.791 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -922.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.997708 (E_RNA) where: Base-Base interactions energy: -631.941 where: short stacking energy: -264.134 Base-Backbone interact. energy: -0.379 local terms energy: -290.677855 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -78.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -920.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.815354 (E_RNA) where: Base-Base interactions energy: -650.157 where: short stacking energy: -275.115 Base-Backbone interact. energy: -0.653 local terms energy: -270.005367 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -893.785697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.785697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.785697 (E_RNA) where: Base-Base interactions energy: -645.068 where: short stacking energy: -266.588 Base-Backbone interact. energy: -0.607 local terms energy: -248.110984 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -65.168 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -838.324262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.324262 (E_RNA) where: Base-Base interactions energy: -580.669 where: short stacking energy: -245.519 Base-Backbone interact. energy: -1.962 local terms energy: -255.693459 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -71.112 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -754.540899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.540899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.540899 (E_RNA) where: Base-Base interactions energy: -520.920 where: short stacking energy: -218.904 Base-Backbone interact. energy: -0.629 local terms energy: -232.991888 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -728.729826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.729826 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -216.725 Base-Backbone interact. energy: -1.762 local terms energy: -248.272027 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -696.106681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.106681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.106681 (E_RNA) where: Base-Base interactions energy: -481.023 where: short stacking energy: -211.879 Base-Backbone interact. energy: -0.939 local terms energy: -214.143811 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -47.467 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -545.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899888 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.335 local terms energy: -211.952761 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -25.224 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -483.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565087 (E_RNA) where: Base-Base interactions energy: -293.710 where: short stacking energy: -134.278 Base-Backbone interact. energy: 0.072 local terms energy: -189.927183 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -27.853 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -416.665847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.665847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.665847 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.409 local terms energy: -171.011760 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -944.186775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.186775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.186775 (E_RNA) where: Base-Base interactions energy: -650.161 where: short stacking energy: -280.252 Base-Backbone interact. energy: -1.779 local terms energy: -292.247343 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -927.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.510043 (E_RNA) where: Base-Base interactions energy: -651.068 where: short stacking energy: -283.936 Base-Backbone interact. energy: -0.213 local terms energy: -276.229443 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -88.379 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: 118 Temperature: 1.000000 Total energy: -893.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.597161 (E_RNA) where: Base-Base interactions energy: -630.167 where: short stacking energy: -250.824 Base-Backbone interact. energy: 0.076 local terms energy: -263.505829 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -72.765 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -837.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.580835 (E_RNA) where: Base-Base interactions energy: -569.062 where: short stacking energy: -251.599 Base-Backbone interact. energy: 0.740 local terms energy: -269.258842 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -66.203 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: 118 Temperature: 1.100000 Total energy: -735.064075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.064075 (E_RNA) where: Base-Base interactions energy: -503.701 where: short stacking energy: -238.752 Base-Backbone interact. energy: -0.379 local terms energy: -230.983832 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -57.326 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -726.968969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.968969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.968969 (E_RNA) where: Base-Base interactions energy: -511.700 where: short stacking energy: -208.042 Base-Backbone interact. energy: -0.557 local terms energy: -214.711520 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -44.982 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -681.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.980231 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -205.845 Base-Backbone interact. energy: -2.366 local terms energy: -224.709524 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -542.683882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683882 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.345 local terms energy: -204.032551 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -517.412837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.412837 (E_RNA) where: Base-Base interactions energy: -321.864 where: short stacking energy: -162.649 Base-Backbone interact. energy: 3.568 local terms energy: -199.116327 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -33.884 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -449.931441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.931441 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -133.607 Base-Backbone interact. energy: 0.378 local terms energy: -186.936367 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -943.485442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.485442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.485442 (E_RNA) where: Base-Base interactions energy: -663.020 where: short stacking energy: -285.316 Base-Backbone interact. energy: -1.299 local terms energy: -279.166510 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -930.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.184456 (E_RNA) where: Base-Base interactions energy: -655.823 where: short stacking energy: -277.635 Base-Backbone interact. energy: -1.162 local terms energy: -273.199708 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -74.751 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -904.114292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.114292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.114292 (E_RNA) where: Base-Base interactions energy: -623.794 where: short stacking energy: -281.747 Base-Backbone interact. energy: -0.178 local terms energy: -280.141696 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -85.072 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -832.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.889538 (E_RNA) where: Base-Base interactions energy: -575.300 where: short stacking energy: -257.794 Base-Backbone interact. energy: -0.025 local terms energy: -257.563926 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -69.064 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: 119 Temperature: 1.100000 Total energy: -777.478159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.478159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.478159 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -245.913 Base-Backbone interact. energy: -0.235 local terms energy: -233.248706 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -741.708817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.708817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.708817 (E_RNA) where: Base-Base interactions energy: -505.383 where: short stacking energy: -221.461 Base-Backbone interact. energy: -1.304 local terms energy: -235.021956 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -667.004190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004190 (E_RNA) where: Base-Base interactions energy: -465.676 where: short stacking energy: -211.320 Base-Backbone interact. energy: -0.930 local terms energy: -200.398023 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -500.521496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.521496 (E_RNA) where: Base-Base interactions energy: -312.287 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.015 local terms energy: -188.219285 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -30.042 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -517.830569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830569 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -171.503 Base-Backbone interact. energy: 0.660 local terms energy: -176.460928 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -456.936731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.936731 (E_RNA) where: Base-Base interactions energy: -262.268 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.573 local terms energy: -194.094961 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -21.030 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -937.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.183802 (E_RNA) where: Base-Base interactions energy: -662.716 where: short stacking energy: -271.088 Base-Backbone interact. energy: -0.339 local terms energy: -274.128721 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -72.757 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -931.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.270239 (E_RNA) where: Base-Base interactions energy: -668.351 where: short stacking energy: -274.576 Base-Backbone interact. energy: -1.140 local terms energy: -261.779690 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -903.074552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.074552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.074552 (E_RNA) where: Base-Base interactions energy: -618.020 where: short stacking energy: -271.865 Base-Backbone interact. energy: -1.616 local terms energy: -283.438543 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -84.571 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -849.532309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.532309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.532309 (E_RNA) where: Base-Base interactions energy: -573.309 where: short stacking energy: -263.471 Base-Backbone interact. energy: -1.808 local terms energy: -274.415495 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -777.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.183500 (E_RNA) where: Base-Base interactions energy: -526.074 where: short stacking energy: -242.157 Base-Backbone interact. energy: -0.480 local terms energy: -250.629353 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -64.638 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -748.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.708634 (E_RNA) where: Base-Base interactions energy: -510.003 where: short stacking energy: -217.986 Base-Backbone interact. energy: -2.006 local terms energy: -236.700077 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -698.078221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.078221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.078221 (E_RNA) where: Base-Base interactions energy: -475.929 where: short stacking energy: -191.685 Base-Backbone interact. energy: -1.119 local terms energy: -221.030452 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -545.785684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.785684 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.392 local terms energy: -185.010555 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -460.740140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.740140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740140 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -151.271 Base-Backbone interact. energy: 0.519 local terms energy: -194.394954 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -513.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108598 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -164.658 Base-Backbone interact. energy: 3.125 local terms energy: -172.249282 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -932.948769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.948769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.948769 (E_RNA) where: Base-Base interactions energy: -650.028 where: short stacking energy: -267.698 Base-Backbone interact. energy: -0.656 local terms energy: -282.264892 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -77.670 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -899.026948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.026948 (E_RNA) where: Base-Base interactions energy: -621.093 where: short stacking energy: -271.827 Base-Backbone interact. energy: -1.427 local terms energy: -276.506528 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -85.459 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -913.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.539352 (E_RNA) where: Base-Base interactions energy: -642.650 where: short stacking energy: -271.534 Base-Backbone interact. energy: -1.325 local terms energy: -269.563813 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -72.238 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -838.227017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.227017 (E_RNA) where: Base-Base interactions energy: -590.580 where: short stacking energy: -259.342 Base-Backbone interact. energy: 0.631 local terms energy: -248.278121 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -764.417619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.417619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.417619 (E_RNA) where: Base-Base interactions energy: -526.033 where: short stacking energy: -245.780 Base-Backbone interact. energy: -0.884 local terms energy: -237.499726 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -753.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.607299 (E_RNA) where: Base-Base interactions energy: -519.291 where: short stacking energy: -221.086 Base-Backbone interact. energy: -0.604 local terms energy: -233.711511 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -706.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.490266 (E_RNA) where: Base-Base interactions energy: -483.910 where: short stacking energy: -214.532 Base-Backbone interact. energy: -0.748 local terms energy: -221.831638 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -518.423364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.423364 (E_RNA) where: Base-Base interactions energy: -317.314 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.576 local terms energy: -200.533751 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -435.745553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.745553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.745553 (E_RNA) where: Base-Base interactions energy: -248.106 where: short stacking energy: -133.348 Base-Backbone interact. energy: -1.000 local terms energy: -186.639426 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -481.763344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763344 (E_RNA) where: Base-Base interactions energy: -307.098 where: short stacking energy: -133.856 Base-Backbone interact. energy: -1.250 local terms energy: -173.415249 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -930.716616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.716616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.716616 (E_RNA) where: Base-Base interactions energy: -638.565 where: short stacking energy: -287.732 Base-Backbone interact. energy: -0.107 local terms energy: -292.044748 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -85.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -911.376233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.376233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.376233 (E_RNA) where: Base-Base interactions energy: -661.747 where: short stacking energy: -248.210 Base-Backbone interact. energy: 0.115 local terms energy: -249.744157 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -921.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.637628 (E_RNA) where: Base-Base interactions energy: -652.517 where: short stacking energy: -277.999 Base-Backbone interact. energy: -0.705 local terms energy: -268.415477 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -78.762 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -837.332776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.332776 (E_RNA) where: Base-Base interactions energy: -573.985 where: short stacking energy: -249.203 Base-Backbone interact. energy: -0.263 local terms energy: -263.084921 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -69.513 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -784.610495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.610495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.610495 (E_RNA) where: Base-Base interactions energy: -531.080 where: short stacking energy: -239.737 Base-Backbone interact. energy: -1.252 local terms energy: -252.278734 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -757.325511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.325511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.325511 (E_RNA) where: Base-Base interactions energy: -539.244 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.461 local terms energy: -217.619909 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -47.273 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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -684.590522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.590522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.590522 (E_RNA) where: Base-Base interactions energy: -471.984 where: short stacking energy: -201.632 Base-Backbone interact. energy: -1.300 local terms energy: -211.305683 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -531.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553668 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -165.899 Base-Backbone interact. energy: 2.111 local terms energy: -192.112183 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -29.443 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -495.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774073 (E_RNA) where: Base-Base interactions energy: -309.522 where: short stacking energy: -145.723 Base-Backbone interact. energy: -1.328 local terms energy: -184.923876 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -16.299 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -417.448937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.448937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.448937 (E_RNA) where: Base-Base interactions energy: -255.788 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.899 local terms energy: -160.761951 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -938.253730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.253730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.253730 (E_RNA) where: Base-Base interactions energy: -650.812 where: short stacking energy: -286.455 Base-Backbone interact. energy: -3.115 local terms energy: -284.326763 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -85.049 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -943.353385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.353385 (E_RNA) where: Base-Base interactions energy: -670.404 where: short stacking energy: -267.162 Base-Backbone interact. energy: 1.086 local terms energy: -274.034956 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -912.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.250202 (E_RNA) where: Base-Base interactions energy: -639.442 where: short stacking energy: -265.120 Base-Backbone interact. energy: -1.297 local terms energy: -271.511070 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -841.745214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.745214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.745214 (E_RNA) where: Base-Base interactions energy: -591.092 where: short stacking energy: -265.491 Base-Backbone interact. energy: -0.320 local terms energy: -250.334050 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -68.295 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: 123 Temperature: 1.100000 Total energy: -776.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.580232 (E_RNA) where: Base-Base interactions energy: -526.522 where: short stacking energy: -234.054 Base-Backbone interact. energy: -0.770 local terms energy: -249.287786 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -743.526461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.526461 (E_RNA) where: Base-Base interactions energy: -516.701 where: short stacking energy: -223.638 Base-Backbone interact. energy: 3.814 local terms energy: -230.639464 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -663.644648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.644648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.644648 (E_RNA) where: Base-Base interactions energy: -455.123 where: short stacking energy: -194.739 Base-Backbone interact. energy: -1.019 local terms energy: -207.502709 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -42.103 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -517.238549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238549 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -156.390 Base-Backbone interact. energy: -1.316 local terms energy: -188.824653 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -25.055 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -505.994764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.994764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.994764 (E_RNA) where: Base-Base interactions energy: -327.461 where: short stacking energy: -159.923 Base-Backbone interact. energy: -1.504 local terms energy: -177.029851 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -407.186476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.186476 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.673 local terms energy: -181.826945 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -964.077811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.077811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.077811 (E_RNA) where: Base-Base interactions energy: -695.773 where: short stacking energy: -273.011 Base-Backbone interact. energy: 0.831 local terms energy: -269.135729 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -76.622 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -917.183066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.183066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.183066 (E_RNA) where: Base-Base interactions energy: -633.113 where: short stacking energy: -284.457 Base-Backbone interact. energy: 2.234 local terms energy: -286.304337 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -927.024702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.024702 (E_RNA) where: Base-Base interactions energy: -646.964 where: short stacking energy: -282.734 Base-Backbone interact. energy: -0.651 local terms energy: -279.409326 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -853.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.265354 (E_RNA) where: Base-Base interactions energy: -585.569 where: short stacking energy: -269.212 Base-Backbone interact. energy: -1.291 local terms energy: -266.405425 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -751.459584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.459584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.459584 (E_RNA) where: Base-Base interactions energy: -501.150 where: short stacking energy: -222.410 Base-Backbone interact. energy: -0.940 local terms energy: -249.369455 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -56.033 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -731.279443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.279443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.279443 (E_RNA) where: Base-Base interactions energy: -496.098 where: short stacking energy: -215.591 Base-Backbone interact. energy: 0.856 local terms energy: -236.037382 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -682.182449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.182449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.182449 (E_RNA) where: Base-Base interactions energy: -468.124 where: short stacking energy: -202.457 Base-Backbone interact. energy: 1.047 local terms energy: -215.105611 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -50.430 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -531.544141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544141 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -169.354 Base-Backbone interact. energy: 0.108 local terms energy: -195.235028 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -510.095199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095199 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.746 local terms energy: -187.880754 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -32.444 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -392.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.281890 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.176 local terms energy: -155.460043 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -952.731387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.731387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.731387 (E_RNA) where: Base-Base interactions energy: -679.760 where: short stacking energy: -279.876 Base-Backbone interact. energy: -1.532 local terms energy: -271.439115 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -931.687599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.687599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.687599 (E_RNA) where: Base-Base interactions energy: -657.111 where: short stacking energy: -289.702 Base-Backbone interact. energy: -0.564 local terms energy: -274.012515 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -77.298 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -894.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.425536 (E_RNA) where: Base-Base interactions energy: -619.368 where: short stacking energy: -271.134 Base-Backbone interact. energy: -0.858 local terms energy: -274.199855 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -818.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.438352 (E_RNA) where: Base-Base interactions energy: -564.425 where: short stacking energy: -248.515 Base-Backbone interact. energy: -0.904 local terms energy: -253.108845 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -769.271475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.271475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.271475 (E_RNA) where: Base-Base interactions energy: -525.972 where: short stacking energy: -233.625 Base-Backbone interact. energy: 1.543 local terms energy: -244.843400 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -710.829183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.829183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.829183 (E_RNA) where: Base-Base interactions energy: -487.602 where: short stacking energy: -207.101 Base-Backbone interact. energy: -1.139 local terms energy: -222.088060 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -736.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.653935 (E_RNA) where: Base-Base interactions energy: -515.378 where: short stacking energy: -241.610 Base-Backbone interact. energy: 1.565 local terms energy: -222.840917 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -513.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075658 (E_RNA) where: Base-Base interactions energy: -335.794 where: short stacking energy: -156.010 Base-Backbone interact. energy: 2.463 local terms energy: -179.744822 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -544.830297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.830297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830297 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -161.617 Base-Backbone interact. energy: -1.352 local terms energy: -188.709251 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -33.970 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -396.793756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793756 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -117.650 Base-Backbone interact. energy: -1.379 local terms energy: -159.060692 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -8.172 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -952.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.723685 (E_RNA) where: Base-Base interactions energy: -665.772 where: short stacking energy: -281.815 Base-Backbone interact. energy: -1.449 local terms energy: -285.502636 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -949.951445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.951445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.951445 (E_RNA) where: Base-Base interactions energy: -667.753 where: short stacking energy: -264.579 Base-Backbone interact. energy: 0.604 local terms energy: -282.802271 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -890.057936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.057936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.057936 (E_RNA) where: Base-Base interactions energy: -602.741 where: short stacking energy: -281.207 Base-Backbone interact. energy: -0.414 local terms energy: -286.902980 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -82.446 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -838.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.126976 (E_RNA) where: Base-Base interactions energy: -583.711 where: short stacking energy: -251.318 Base-Backbone interact. energy: -0.627 local terms energy: -253.789114 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -765.665649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.665649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.665649 (E_RNA) where: Base-Base interactions energy: -530.446 where: short stacking energy: -222.902 Base-Backbone interact. energy: 2.768 local terms energy: -237.987100 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.690 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -715.312620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.312620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.312620 (E_RNA) where: Base-Base interactions energy: -488.705 where: short stacking energy: -209.133 Base-Backbone interact. energy: 1.016 local terms energy: -227.624035 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -52.755 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -734.910962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.910962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.910962 (E_RNA) where: Base-Base interactions energy: -499.383 where: short stacking energy: -219.930 Base-Backbone interact. energy: 0.435 local terms energy: -235.962060 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -585.553776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553776 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -165.660 Base-Backbone interact. energy: 1.382 local terms energy: -204.401379 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -508.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.666676 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -158.060 Base-Backbone interact. energy: 1.896 local terms energy: -175.298679 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -20.984 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: 126 Temperature: 1.350000 Total energy: -360.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566316 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -107.931 Base-Backbone interact. energy: 0.909 local terms energy: -137.731197 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -5.410 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -932.860308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.860308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.860308 (E_RNA) where: Base-Base interactions energy: -658.126 where: short stacking energy: -276.511 Base-Backbone interact. energy: -0.342 local terms energy: -274.392273 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -74.363 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -948.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.666899 (E_RNA) where: Base-Base interactions energy: -676.998 where: short stacking energy: -277.065 Base-Backbone interact. energy: -0.887 local terms energy: -270.782013 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -71.764 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -889.150583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.150583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.150583 (E_RNA) where: Base-Base interactions energy: -618.679 where: short stacking energy: -258.902 Base-Backbone interact. energy: -1.073 local terms energy: -269.399052 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -856.615310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.615310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.615310 (E_RNA) where: Base-Base interactions energy: -609.465 where: short stacking energy: -261.143 Base-Backbone interact. energy: 0.182 local terms energy: -247.332458 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -770.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.446388 (E_RNA) where: Base-Base interactions energy: -538.478 where: short stacking energy: -230.775 Base-Backbone interact. energy: -0.749 local terms energy: -231.219208 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -739.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.066894 (E_RNA) where: Base-Base interactions energy: -518.486 where: short stacking energy: -225.979 Base-Backbone interact. energy: -0.748 local terms energy: -219.833201 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -61.582 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -695.717954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.717954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.717954 (E_RNA) where: Base-Base interactions energy: -484.733 where: short stacking energy: -206.592 Base-Backbone interact. energy: -1.140 local terms energy: -209.845064 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -585.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145282 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.467 local terms energy: -205.460736 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -528.844320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844320 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -175.449 Base-Backbone interact. energy: 1.291 local terms energy: -177.076687 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -316.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.095745 (E_RNA) where: Base-Base interactions energy: -169.753 where: short stacking energy: -95.682 Base-Backbone interact. energy: 0.105 local terms energy: -146.448137 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -21.733 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: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -952.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.053154 (E_RNA) where: Base-Base interactions energy: -671.945 where: short stacking energy: -269.316 Base-Backbone interact. energy: -1.119 local terms energy: -278.989620 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -925.186808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.186808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.186808 (E_RNA) where: Base-Base interactions energy: -659.946 where: short stacking energy: -282.115 Base-Backbone interact. energy: 0.263 local terms energy: -265.503566 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -72.034 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -870.796508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.796508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.796508 (E_RNA) where: Base-Base interactions energy: -618.987 where: short stacking energy: -259.631 Base-Backbone interact. energy: -0.382 local terms energy: -251.427346 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -73.056 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -828.409370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.409370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.409370 (E_RNA) where: Base-Base interactions energy: -573.450 where: short stacking energy: -253.500 Base-Backbone interact. energy: -0.572 local terms energy: -254.387354 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -804.728858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.728858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.728858 (E_RNA) where: Base-Base interactions energy: -538.650 where: short stacking energy: -239.575 Base-Backbone interact. energy: -1.563 local terms energy: -264.516132 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -776.574394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.574394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.574394 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -225.495 Base-Backbone interact. energy: -2.978 local terms energy: -236.090891 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -60.172 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -715.767675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.767675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.767675 (E_RNA) where: Base-Base interactions energy: -487.298 where: short stacking energy: -210.934 Base-Backbone interact. energy: -0.834 local terms energy: -227.635770 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -51.102 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -528.678078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.678078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678078 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -154.132 Base-Backbone interact. energy: -1.558 local terms energy: -206.979227 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -525.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841993 (E_RNA) where: Base-Base interactions energy: -343.670 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.443 local terms energy: -180.728946 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -336.545583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.545583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.545583 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -103.104 Base-Backbone interact. energy: 1.203 local terms energy: -170.143014 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -949.972492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.972492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.972492 (E_RNA) where: Base-Base interactions energy: -678.230 where: short stacking energy: -283.221 Base-Backbone interact. energy: -1.911 local terms energy: -269.831557 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -931.833757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.833757 (E_RNA) where: Base-Base interactions energy: -646.992 where: short stacking energy: -274.264 Base-Backbone interact. energy: -0.783 local terms energy: -284.059093 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -897.583730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.583730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.583730 (E_RNA) where: Base-Base interactions energy: -620.723 where: short stacking energy: -276.649 Base-Backbone interact. energy: -0.231 local terms energy: -276.629182 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -840.569045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.569045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.569045 (E_RNA) where: Base-Base interactions energy: -582.475 where: short stacking energy: -259.041 Base-Backbone interact. energy: -0.386 local terms energy: -257.708095 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -777.740177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.740177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.740177 (E_RNA) where: Base-Base interactions energy: -536.372 where: short stacking energy: -238.329 Base-Backbone interact. energy: -0.881 local terms energy: -240.486899 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -754.944430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.944430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.944430 (E_RNA) where: Base-Base interactions energy: -527.579 where: short stacking energy: -231.179 Base-Backbone interact. energy: -0.740 local terms energy: -226.625789 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -714.899089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.899089 (E_RNA) where: Base-Base interactions energy: -490.177 where: short stacking energy: -225.665 Base-Backbone interact. energy: 1.769 local terms energy: -226.491312 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -579.364676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364676 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.307 local terms energy: -191.603710 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -31.073 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -506.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613451 (E_RNA) where: Base-Base interactions energy: -311.775 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.440 local terms energy: -194.398523 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -376.102677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.102677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102677 (E_RNA) where: Base-Base interactions energy: -215.784 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.658 local terms energy: -159.661241 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -18.055 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -924.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.381941 (E_RNA) where: Base-Base interactions energy: -645.343 where: short stacking energy: -268.090 Base-Backbone interact. energy: -0.302 local terms energy: -278.737706 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -938.288189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.288189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.288189 (E_RNA) where: Base-Base interactions energy: -668.759 where: short stacking energy: -282.267 Base-Backbone interact. energy: -1.385 local terms energy: -268.144478 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -75.359 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -905.540686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.540686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.540686 (E_RNA) where: Base-Base interactions energy: -637.718 where: short stacking energy: -281.286 Base-Backbone interact. energy: -0.820 local terms energy: -267.001808 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -815.917950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.917950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.917950 (E_RNA) where: Base-Base interactions energy: -552.467 where: short stacking energy: -238.293 Base-Backbone interact. energy: -0.831 local terms energy: -262.619578 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -61.402 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -775.812621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.812621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.812621 (E_RNA) where: Base-Base interactions energy: -530.144 where: short stacking energy: -227.371 Base-Backbone interact. energy: 1.913 local terms energy: -247.581625 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -727.827282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.827282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.827282 (E_RNA) where: Base-Base interactions energy: -499.966 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.550 local terms energy: -226.310893 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -699.257962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.257962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.257962 (E_RNA) where: Base-Base interactions energy: -472.376 where: short stacking energy: -214.078 Base-Backbone interact. energy: -0.716 local terms energy: -226.166657 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.019 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -599.916456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916456 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -187.607 Base-Backbone interact. energy: -0.634 local terms energy: -184.511094 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -498.303457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.303457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303457 (E_RNA) where: Base-Base interactions energy: -312.387 where: short stacking energy: -140.616 Base-Backbone interact. energy: -1.842 local terms energy: -184.075112 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -22.510 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -429.399349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399349 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.646 local terms energy: -166.926120 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -25.676 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -945.854969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.854969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.854969 (E_RNA) where: Base-Base interactions energy: -676.900 where: short stacking energy: -281.952 Base-Backbone interact. energy: -0.875 local terms energy: -268.080121 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -75.912 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -969.200530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.200530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.200530 (E_RNA) where: Base-Base interactions energy: -689.280 where: short stacking energy: -287.552 Base-Backbone interact. energy: -1.232 local terms energy: -278.688508 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -75.849 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -894.156979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.156979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.156979 (E_RNA) where: Base-Base interactions energy: -624.177 where: short stacking energy: -252.014 Base-Backbone interact. energy: -0.476 local terms energy: -269.504684 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -822.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.745865 (E_RNA) where: Base-Base interactions energy: -574.981 where: short stacking energy: -259.045 Base-Backbone interact. energy: -0.457 local terms energy: -247.307777 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -779.861726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.861726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.861726 (E_RNA) where: Base-Base interactions energy: -536.579 where: short stacking energy: -241.300 Base-Backbone interact. energy: -0.509 local terms energy: -242.773828 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -724.407330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.407330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.407330 (E_RNA) where: Base-Base interactions energy: -491.396 where: short stacking energy: -201.599 Base-Backbone interact. energy: -1.573 local terms energy: -231.437652 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -683.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.141545 (E_RNA) where: Base-Base interactions energy: -473.952 where: short stacking energy: -196.194 Base-Backbone interact. energy: -1.629 local terms energy: -207.560392 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -44.444 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -581.115243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115243 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -162.696 Base-Backbone interact. energy: -2.118 local terms energy: -213.905658 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -469.713296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.713296 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -139.118 Base-Backbone interact. energy: 1.447 local terms energy: -164.716260 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -440.646548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.646548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.646548 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -151.040 Base-Backbone interact. energy: -1.146 local terms energy: -166.225008 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -966.698014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.698014 (E_RNA) where: Base-Base interactions energy: -676.784 where: short stacking energy: -288.079 Base-Backbone interact. energy: -1.280 local terms energy: -288.634224 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -940.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.578739 (E_RNA) where: Base-Base interactions energy: -670.131 where: short stacking energy: -271.258 Base-Backbone interact. energy: 3.113 local terms energy: -273.559996 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -905.911219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.911219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.911219 (E_RNA) where: Base-Base interactions energy: -631.674 where: short stacking energy: -272.985 Base-Backbone interact. energy: -0.710 local terms energy: -273.527032 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -76.188 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -830.649818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.649818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.649818 (E_RNA) where: Base-Base interactions energy: -569.386 where: short stacking energy: -255.207 Base-Backbone interact. energy: -0.189 local terms energy: -261.075729 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -766.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.020572 (E_RNA) where: Base-Base interactions energy: -526.447 where: short stacking energy: -232.828 Base-Backbone interact. energy: -1.127 local terms energy: -238.446931 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -721.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387661 (E_RNA) where: Base-Base interactions energy: -501.149 where: short stacking energy: -225.073 Base-Backbone interact. energy: 0.361 local terms energy: -220.599227 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -659.905727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.905727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.905727 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.887 local terms energy: -216.077619 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -38.349 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -580.416109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416109 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -179.507 Base-Backbone interact. energy: -0.329 local terms energy: -180.587089 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -455.530356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.530356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.530356 (E_RNA) where: Base-Base interactions energy: -282.074 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.690 local terms energy: -172.766335 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -517.734914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734914 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.415 local terms energy: -183.620879 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -969.253163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.253163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.253163 (E_RNA) where: Base-Base interactions energy: -659.069 where: short stacking energy: -294.240 Base-Backbone interact. energy: -1.145 local terms energy: -309.039500 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -927.875060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.875060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.875060 (E_RNA) where: Base-Base interactions energy: -652.225 where: short stacking energy: -265.049 Base-Backbone interact. energy: -0.130 local terms energy: -275.520043 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -76.162 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -908.802296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.802296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.802296 (E_RNA) where: Base-Base interactions energy: -655.195 where: short stacking energy: -278.302 Base-Backbone interact. energy: 2.023 local terms energy: -255.630692 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -824.899334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.899334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.899334 (E_RNA) where: Base-Base interactions energy: -570.360 where: short stacking energy: -254.312 Base-Backbone interact. energy: -0.724 local terms energy: -253.814938 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -65.105 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -783.566713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.566713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.566713 (E_RNA) where: Base-Base interactions energy: -530.138 where: short stacking energy: -242.736 Base-Backbone interact. energy: -1.035 local terms energy: -252.393079 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -677.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323871 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -204.800 Base-Backbone interact. energy: -1.110 local terms energy: -198.895436 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -698.518074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.518074 (E_RNA) where: Base-Base interactions energy: -482.029 where: short stacking energy: -192.919 Base-Backbone interact. energy: -0.023 local terms energy: -216.465548 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -45.963 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -612.547470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547470 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -181.291 Base-Backbone interact. energy: -0.526 local terms energy: -187.261099 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -41.403 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -459.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407910 (E_RNA) where: Base-Base interactions energy: -294.444 where: short stacking energy: -126.971 Base-Backbone interact. energy: 1.193 local terms energy: -166.157064 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -493.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866712 (E_RNA) where: Base-Base interactions energy: -314.663 where: short stacking energy: -146.855 Base-Backbone interact. energy: -1.305 local terms energy: -177.898318 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -20.538 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -935.775993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.775993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.775993 (E_RNA) where: Base-Base interactions energy: -661.180 where: short stacking energy: -276.402 Base-Backbone interact. energy: -1.315 local terms energy: -273.280960 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -80.008 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -949.179974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.179974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.179974 (E_RNA) where: Base-Base interactions energy: -667.121 where: short stacking energy: -290.949 Base-Backbone interact. energy: 0.032 local terms energy: -282.091152 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -905.206292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.206292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.206292 (E_RNA) where: Base-Base interactions energy: -636.888 where: short stacking energy: -256.017 Base-Backbone interact. energy: 1.144 local terms energy: -269.462654 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -72.202 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -802.152440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.152440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.152440 (E_RNA) where: Base-Base interactions energy: -556.051 where: short stacking energy: -241.252 Base-Backbone interact. energy: -0.324 local terms energy: -245.777717 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -769.085768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.085768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.085768 (E_RNA) where: Base-Base interactions energy: -525.608 where: short stacking energy: -224.938 Base-Backbone interact. energy: 2.383 local terms energy: -245.860077 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -60.338 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: 134 Temperature: 1.150000 Total energy: -693.547693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.547693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.547693 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -194.943 Base-Backbone interact. energy: 0.811 local terms energy: -222.879341 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -46.227 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -635.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.947332 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.939 local terms energy: -215.767020 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -657.770231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.770231 (E_RNA) where: Base-Base interactions energy: -460.266 where: short stacking energy: -186.720 Base-Backbone interact. energy: -2.271 local terms energy: -195.233253 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -481.471936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471936 (E_RNA) where: Base-Base interactions energy: -301.959 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.503 local terms energy: -179.010360 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -23.938 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -508.635572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.635572 (E_RNA) where: Base-Base interactions energy: -341.959 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.625 local terms energy: -166.051446 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -942.970560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.970560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.970560 (E_RNA) where: Base-Base interactions energy: -653.704 where: short stacking energy: -274.664 Base-Backbone interact. energy: -1.248 local terms energy: -288.019218 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -960.450516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.450516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.450516 (E_RNA) where: Base-Base interactions energy: -657.436 where: short stacking energy: -288.772 Base-Backbone interact. energy: 1.100 local terms energy: -304.114429 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -82.767 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -886.615060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.615060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.615060 (E_RNA) where: Base-Base interactions energy: -619.996 where: short stacking energy: -276.165 Base-Backbone interact. energy: -0.923 local terms energy: -265.696959 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -76.625 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -823.832625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.832625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.832625 (E_RNA) where: Base-Base interactions energy: -591.266 where: short stacking energy: -242.761 Base-Backbone interact. energy: -0.592 local terms energy: -231.974844 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -64.533 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -778.057761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.057761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.057761 (E_RNA) where: Base-Base interactions energy: -540.152 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.869 local terms energy: -237.037030 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -712.678979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.678979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.678979 (E_RNA) where: Base-Base interactions energy: -481.830 where: short stacking energy: -199.884 Base-Backbone interact. energy: -0.954 local terms energy: -229.895113 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -665.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.311911 (E_RNA) where: Base-Base interactions energy: -451.252 where: short stacking energy: -202.319 Base-Backbone interact. energy: -1.512 local terms energy: -212.547597 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -648.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.517218 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -179.044 Base-Backbone interact. energy: 0.325 local terms energy: -228.839167 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -456.451709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.451709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.451709 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -141.299 Base-Backbone interact. energy: -1.726 local terms energy: -178.987955 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -19.552 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -518.723601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.723601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723601 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -146.293 Base-Backbone interact. energy: 0.000 local terms energy: -167.645121 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -25.346 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -958.292851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.292851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.292851 (E_RNA) where: Base-Base interactions energy: -674.522 where: short stacking energy: -298.729 Base-Backbone interact. energy: -1.013 local terms energy: -282.758099 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -946.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.244208 (E_RNA) where: Base-Base interactions energy: -659.080 where: short stacking energy: -290.471 Base-Backbone interact. energy: -1.517 local terms energy: -285.646918 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -80.866 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -887.474235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.474235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.474235 (E_RNA) where: Base-Base interactions energy: -636.045 where: short stacking energy: -257.180 Base-Backbone interact. energy: -1.347 local terms energy: -250.082125 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -809.774868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.774868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.774868 (E_RNA) where: Base-Base interactions energy: -566.134 where: short stacking energy: -241.309 Base-Backbone interact. energy: -0.907 local terms energy: -242.734560 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -58.346 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -773.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.533181 (E_RNA) where: Base-Base interactions energy: -527.452 where: short stacking energy: -235.746 Base-Backbone interact. energy: 0.028 local terms energy: -246.109959 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -703.792647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.792647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.792647 (E_RNA) where: Base-Base interactions energy: -488.526 where: short stacking energy: -199.006 Base-Backbone interact. energy: -0.499 local terms energy: -214.768165 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -684.512824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.512824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.512824 (E_RNA) where: Base-Base interactions energy: -475.218 where: short stacking energy: -203.763 Base-Backbone interact. energy: 1.264 local terms energy: -210.558259 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -650.143219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.143219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143219 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -182.641 Base-Backbone interact. energy: -0.715 local terms energy: -210.883917 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -544.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226758 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -149.714 Base-Backbone interact. energy: -1.537 local terms energy: -188.916488 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -451.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580178 (E_RNA) where: Base-Base interactions energy: -280.901 where: short stacking energy: -136.636 Base-Backbone interact. energy: 2.930 local terms energy: -173.608971 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -27.017 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -967.469002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.469002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.469002 (E_RNA) where: Base-Base interactions energy: -683.433 where: short stacking energy: -295.760 Base-Backbone interact. energy: -0.678 local terms energy: -283.358045 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -82.118 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -944.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.257475 (E_RNA) where: Base-Base interactions energy: -656.942 where: short stacking energy: -274.885 Base-Backbone interact. energy: -0.551 local terms energy: -286.765196 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -872.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.229869 (E_RNA) where: Base-Base interactions energy: -617.699 where: short stacking energy: -241.595 Base-Backbone interact. energy: -1.064 local terms energy: -253.466906 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -816.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.667612 (E_RNA) where: Base-Base interactions energy: -561.833 where: short stacking energy: -247.647 Base-Backbone interact. energy: -0.718 local terms energy: -254.117155 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -71.640 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -776.026389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.026389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.026389 (E_RNA) where: Base-Base interactions energy: -529.647 where: short stacking energy: -228.400 Base-Backbone interact. energy: -0.616 local terms energy: -245.764128 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -736.255693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.255693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.255693 (E_RNA) where: Base-Base interactions energy: -506.532 where: short stacking energy: -222.622 Base-Backbone interact. energy: -0.013 local terms energy: -229.710391 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -61.164 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -657.994514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.994514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994514 (E_RNA) where: Base-Base interactions energy: -460.997 where: short stacking energy: -181.456 Base-Backbone interact. energy: -0.830 local terms energy: -196.167134 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -37.777 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -671.987838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.987838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.987838 (E_RNA) where: Base-Base interactions energy: -456.625 where: short stacking energy: -209.659 Base-Backbone interact. energy: 0.261 local terms energy: -215.624505 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -44.382 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: 137 Temperature: 1.300000 Total energy: -526.382394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.382394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382394 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -156.128 Base-Backbone interact. energy: 0.037 local terms energy: -187.719606 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -483.737272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737272 (E_RNA) where: Base-Base interactions energy: -302.201 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.633 local terms energy: -180.903409 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -972.569824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.569824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.569824 (E_RNA) where: Base-Base interactions energy: -680.115 where: short stacking energy: -291.297 Base-Backbone interact. energy: -0.790 local terms energy: -291.664417 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -931.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.889986 (E_RNA) where: Base-Base interactions energy: -654.224 where: short stacking energy: -291.418 Base-Backbone interact. energy: -0.871 local terms energy: -276.795374 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -81.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -892.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.828438 (E_RNA) where: Base-Base interactions energy: -645.838 where: short stacking energy: -262.214 Base-Backbone interact. energy: 1.476 local terms energy: -248.466989 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -60.930 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -802.636612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.636612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.636612 (E_RNA) where: Base-Base interactions energy: -553.900 where: short stacking energy: -235.111 Base-Backbone interact. energy: -1.424 local terms energy: -247.313033 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -731.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.365401 (E_RNA) where: Base-Base interactions energy: -481.716 where: short stacking energy: -216.419 Base-Backbone interact. energy: -2.063 local terms energy: -247.585985 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -739.343592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.343592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.343592 (E_RNA) where: Base-Base interactions energy: -509.303 where: short stacking energy: -233.380 Base-Backbone interact. energy: -0.412 local terms energy: -229.628646 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -58.684 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -693.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.970541 (E_RNA) where: Base-Base interactions energy: -469.646 where: short stacking energy: -213.379 Base-Backbone interact. energy: -0.737 local terms energy: -223.587955 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -661.631265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.631265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.631265 (E_RNA) where: Base-Base interactions energy: -454.746 where: short stacking energy: -179.895 Base-Backbone interact. energy: -1.643 local terms energy: -205.242718 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -551.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108413 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.678 local terms energy: -193.314634 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -24.173 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -498.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.250811 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -168.630 Base-Backbone interact. energy: 3.367 local terms energy: -192.622964 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -969.212887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.212887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.212887 (E_RNA) where: Base-Base interactions energy: -679.440 where: short stacking energy: -300.599 Base-Backbone interact. energy: -2.052 local terms energy: -287.720976 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -81.450 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: 139 Temperature: 0.950000 Total energy: -942.407153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.407153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.407153 (E_RNA) where: Base-Base interactions energy: -656.294 where: short stacking energy: -284.602 Base-Backbone interact. energy: -1.229 local terms energy: -284.884241 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -85.043 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: 139 Temperature: 1.000000 Total energy: -875.894274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.894274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.894274 (E_RNA) where: Base-Base interactions energy: -630.274 where: short stacking energy: -243.785 Base-Backbone interact. energy: -0.643 local terms energy: -244.977024 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -845.798436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.798436 (E_RNA) where: Base-Base interactions energy: -568.811 where: short stacking energy: -245.211 Base-Backbone interact. energy: -1.082 local terms energy: -275.905442 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -69.599 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -740.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.913317 (E_RNA) where: Base-Base interactions energy: -504.909 where: short stacking energy: -217.675 Base-Backbone interact. energy: 0.207 local terms energy: -236.211272 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -53.822 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -751.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.576063 (E_RNA) where: Base-Base interactions energy: -511.844 where: short stacking energy: -227.179 Base-Backbone interact. energy: -0.304 local terms energy: -239.428829 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -668.320072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.320072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.320072 (E_RNA) where: Base-Base interactions energy: -461.610 where: short stacking energy: -189.258 Base-Backbone interact. energy: -1.232 local terms energy: -205.478530 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -42.123 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: 139 Temperature: 1.250000 Total energy: -645.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.623782 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -182.252 Base-Backbone interact. energy: -1.205 local terms energy: -217.876717 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -544.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532560 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.688 local terms energy: -195.388709 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -33.281 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -476.605953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.605953 (E_RNA) where: Base-Base interactions energy: -303.500 where: short stacking energy: -161.188 Base-Backbone interact. energy: -2.303 local terms energy: -170.803496 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -26.621 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -957.160406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.160406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.160406 (E_RNA) where: Base-Base interactions energy: -667.085 where: short stacking energy: -288.282 Base-Backbone interact. energy: -1.617 local terms energy: -288.459098 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -947.595518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.595518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.595518 (E_RNA) where: Base-Base interactions energy: -666.756 where: short stacking energy: -288.260 Base-Backbone interact. energy: -1.257 local terms energy: -279.582481 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -86.280 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -904.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.292861 (E_RNA) where: Base-Base interactions energy: -633.102 where: short stacking energy: -262.689 Base-Backbone interact. energy: -1.333 local terms energy: -269.857609 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -66.458 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -818.169044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.169044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.169044 (E_RNA) where: Base-Base interactions energy: -571.551 where: short stacking energy: -247.323 Base-Backbone interact. energy: -1.506 local terms energy: -245.111453 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -794.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.109828 (E_RNA) where: Base-Base interactions energy: -546.017 where: short stacking energy: -255.678 Base-Backbone interact. energy: -1.419 local terms energy: -246.674027 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -712.054689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.054689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.054689 (E_RNA) where: Base-Base interactions energy: -489.822 where: short stacking energy: -201.136 Base-Backbone interact. energy: -1.338 local terms energy: -220.894426 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -611.642732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642732 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -196.427 Base-Backbone interact. energy: 0.042 local terms energy: -206.521770 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -34.770 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -558.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768296 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.822 local terms energy: -193.463596 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -23.919 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -537.157439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157439 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.334 local terms energy: -186.963070 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -20.726 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -463.950428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.950428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950428 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -143.323 Base-Backbone interact. energy: -1.030 local terms energy: -166.282909 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -974.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.688246 (E_RNA) where: Base-Base interactions energy: -691.136 where: short stacking energy: -292.989 Base-Backbone interact. energy: -0.314 local terms energy: -283.238056 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -948.363842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.363842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.363842 (E_RNA) where: Base-Base interactions energy: -665.993 where: short stacking energy: -276.900 Base-Backbone interact. energy: -1.886 local terms energy: -280.484077 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -80.787 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -885.109641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.109641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.109641 (E_RNA) where: Base-Base interactions energy: -634.466 where: short stacking energy: -255.060 Base-Backbone interact. energy: -0.596 local terms energy: -250.047624 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -818.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.483634 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -257.426 Base-Backbone interact. energy: -0.022 local terms energy: -260.032592 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -65.388 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -792.480060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.480060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.480060 (E_RNA) where: Base-Base interactions energy: -540.973 where: short stacking energy: -242.825 Base-Backbone interact. energy: -0.942 local terms energy: -250.565496 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -722.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.945612 (E_RNA) where: Base-Base interactions energy: -516.363 where: short stacking energy: -199.670 Base-Backbone interact. energy: 4.361 local terms energy: -210.944036 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -560.216381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216381 (E_RNA) where: Base-Base interactions energy: -365.168 where: short stacking energy: -162.775 Base-Backbone interact. energy: 0.323 local terms energy: -195.371641 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -541.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131346 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -150.445 Base-Backbone interact. energy: -1.055 local terms energy: -179.124394 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -530.386269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386269 (E_RNA) where: Base-Base interactions energy: -342.903 where: short stacking energy: -139.275 Base-Backbone interact. energy: 1.536 local terms energy: -189.019017 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -438.647240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.647240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.647240 (E_RNA) where: Base-Base interactions energy: -266.489 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.486 local terms energy: -171.672318 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -19.525 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -971.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.072431 (E_RNA) where: Base-Base interactions energy: -679.714 where: short stacking energy: -289.141 Base-Backbone interact. energy: 0.033 local terms energy: -291.392169 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -83.515 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -965.291753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.291753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.291753 (E_RNA) where: Base-Base interactions energy: -687.862 where: short stacking energy: -306.525 Base-Backbone interact. energy: -0.272 local terms energy: -277.157282 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -79.230 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -925.051665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.051665 (E_RNA) where: Base-Base interactions energy: -651.573 where: short stacking energy: -260.786 Base-Backbone interact. energy: -4.170 local terms energy: -269.308798 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -819.722384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.722384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.722384 (E_RNA) where: Base-Base interactions energy: -562.660 where: short stacking energy: -234.331 Base-Backbone interact. energy: -1.329 local terms energy: -255.732627 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -59.537 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: 142 Temperature: 1.100000 Total energy: -808.221705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.221705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.221705 (E_RNA) where: Base-Base interactions energy: -552.727 where: short stacking energy: -250.192 Base-Backbone interact. energy: 0.339 local terms energy: -255.833572 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -68.152 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -704.541888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.541888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.541888 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -189.552 Base-Backbone interact. energy: 0.371 local terms energy: -216.771465 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -593.452666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452666 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -174.040 Base-Backbone interact. energy: -1.989 local terms energy: -208.217016 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -594.280360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280360 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -171.945 Base-Backbone interact. energy: 3.253 local terms energy: -190.131610 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -42.690 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -460.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.510305 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -135.056 Base-Backbone interact. energy: 3.033 local terms energy: -189.842839 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -445.645647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.645647 (E_RNA) where: Base-Base interactions energy: -269.785 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.134 local terms energy: -175.725908 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -988.005475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.005475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.005475 (E_RNA) where: Base-Base interactions energy: -689.685 where: short stacking energy: -297.005 Base-Backbone interact. energy: -2.077 local terms energy: -296.243017 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -960.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.410181 (E_RNA) where: Base-Base interactions energy: -661.153 where: short stacking energy: -287.724 Base-Backbone interact. energy: -1.076 local terms energy: -298.180352 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -87.546 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: 143 Temperature: 1.000000 Total energy: -879.297383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.297383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.297383 (E_RNA) where: Base-Base interactions energy: -646.735 where: short stacking energy: -242.736 Base-Backbone interact. energy: 0.676 local terms energy: -233.238690 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -820.866724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.866724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.866724 (E_RNA) where: Base-Base interactions energy: -551.417 where: short stacking energy: -259.528 Base-Backbone interact. energy: -2.363 local terms energy: -267.085750 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -69.614 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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -822.971776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.971776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.971776 (E_RNA) where: Base-Base interactions energy: -575.460 where: short stacking energy: -240.454 Base-Backbone interact. energy: -0.597 local terms energy: -246.914819 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -67.361 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -713.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.640521 (E_RNA) where: Base-Base interactions energy: -498.669 where: short stacking energy: -211.521 Base-Backbone interact. energy: -1.402 local terms energy: -213.569726 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.837 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -560.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703210 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.403 local terms energy: -205.677067 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -598.020339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020339 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -177.071 Base-Backbone interact. energy: 0.488 local terms energy: -204.834625 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -454.961147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961147 (E_RNA) where: Base-Base interactions energy: -283.108 where: short stacking energy: -142.692 Base-Backbone interact. energy: -1.381 local terms energy: -170.471827 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -410.847785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.847785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.847785 (E_RNA) where: Base-Base interactions energy: -225.688 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.431 local terms energy: -184.728639 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -965.772086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.772086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.772086 (E_RNA) where: Base-Base interactions energy: -678.424 where: short stacking energy: -294.661 Base-Backbone interact. energy: 1.185 local terms energy: -288.533014 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -85.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -961.735274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.735274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.735274 (E_RNA) where: Base-Base interactions energy: -672.948 where: short stacking energy: -298.714 Base-Backbone interact. energy: -0.211 local terms energy: -288.576865 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -82.243 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -894.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.859244 (E_RNA) where: Base-Base interactions energy: -634.134 where: short stacking energy: -257.789 Base-Backbone interact. energy: 1.832 local terms energy: -262.556607 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -828.378794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.378794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.378794 (E_RNA) where: Base-Base interactions energy: -574.271 where: short stacking energy: -248.621 Base-Backbone interact. energy: -1.971 local terms energy: -252.137219 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -819.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.749507 (E_RNA) where: Base-Base interactions energy: -580.675 where: short stacking energy: -240.880 Base-Backbone interact. energy: -0.271 local terms energy: -238.803579 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -61.691 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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -718.776014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.776014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.776014 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -217.259 Base-Backbone interact. energy: 1.858 local terms energy: -236.417121 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -590.777291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777291 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.219 local terms energy: -213.500339 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -45.117 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -597.364582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364582 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -165.175 Base-Backbone interact. energy: -2.973 local terms energy: -196.965852 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -495.856662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.856662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.856662 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -140.103 Base-Backbone interact. energy: 1.499 local terms energy: -178.042229 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -401.223823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.223823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.223823 (E_RNA) where: Base-Base interactions energy: -241.668 where: short stacking energy: -121.476 Base-Backbone interact. energy: 1.770 local terms energy: -161.325894 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -965.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.018718 (E_RNA) where: Base-Base interactions energy: -682.030 where: short stacking energy: -293.228 Base-Backbone interact. energy: 0.301 local terms energy: -283.290113 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -896.706232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.706232 (E_RNA) where: Base-Base interactions energy: -634.251 where: short stacking energy: -247.849 Base-Backbone interact. energy: -0.701 local terms energy: -261.753476 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -933.577744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.577744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.577744 (E_RNA) where: Base-Base interactions energy: -657.004 where: short stacking energy: -281.688 Base-Backbone interact. energy: 0.074 local terms energy: -276.647635 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -835.777547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.777547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.777547 (E_RNA) where: Base-Base interactions energy: -589.038 where: short stacking energy: -230.457 Base-Backbone interact. energy: -1.818 local terms energy: -244.921382 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -812.846388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.846388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.846388 (E_RNA) where: Base-Base interactions energy: -561.438 where: short stacking energy: -261.703 Base-Backbone interact. energy: -2.213 local terms energy: -249.196118 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -689.878073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.878073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.878073 (E_RNA) where: Base-Base interactions energy: -479.517 where: short stacking energy: -213.389 Base-Backbone interact. energy: 2.109 local terms energy: -212.470415 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -590.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627294 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -184.027 Base-Backbone interact. energy: 0.218 local terms energy: -206.533300 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -45.782 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -638.253261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.253261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.253261 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -193.689 Base-Backbone interact. energy: -1.428 local terms energy: -222.424204 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -472.672893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.672893 (E_RNA) where: Base-Base interactions energy: -284.525 where: short stacking energy: -137.058 Base-Backbone interact. energy: 1.294 local terms energy: -189.441915 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -26.477 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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -397.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.990976 (E_RNA) where: Base-Base interactions energy: -222.619 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.362 local terms energy: -175.010180 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -966.602331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.602331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.602331 (E_RNA) where: Base-Base interactions energy: -671.679 where: short stacking energy: -296.644 Base-Backbone interact. energy: -1.752 local terms energy: -293.171139 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -89.942 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -897.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.080383 (E_RNA) where: Base-Base interactions energy: -649.214 where: short stacking energy: -267.688 Base-Backbone interact. energy: -3.811 local terms energy: -244.055045 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -63.742 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -926.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.444651 (E_RNA) where: Base-Base interactions energy: -660.055 where: short stacking energy: -292.718 Base-Backbone interact. energy: -0.822 local terms energy: -265.567498 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -80.188 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -873.196327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.196327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.196327 (E_RNA) where: Base-Base interactions energy: -618.695 where: short stacking energy: -266.542 Base-Backbone interact. energy: -2.306 local terms energy: -252.195167 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -72.167 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: 146 Temperature: 1.100000 Total energy: -772.103468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.103468 (E_RNA) where: Base-Base interactions energy: -528.883 where: short stacking energy: -244.047 Base-Backbone interact. energy: -0.760 local terms energy: -242.459869 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -70.039 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -701.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.286210 (E_RNA) where: Base-Base interactions energy: -484.006 where: short stacking energy: -210.115 Base-Backbone interact. energy: -0.034 local terms energy: -217.246539 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -661.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.881242 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.593 local terms energy: -212.503360 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -533.347753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347753 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.229 local terms energy: -196.914095 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -443.644292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.644292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.644292 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.468 local terms energy: -183.905669 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -14.462 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -402.148925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.148925 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -127.890 Base-Backbone interact. energy: -1.232 local terms energy: -163.331789 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -983.982312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.982312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.982312 (E_RNA) where: Base-Base interactions energy: -677.547 where: short stacking energy: -296.206 Base-Backbone interact. energy: 0.638 local terms energy: -307.073075 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -88.378 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -946.977932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.977932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.977932 (E_RNA) where: Base-Base interactions energy: -663.976 where: short stacking energy: -293.674 Base-Backbone interact. energy: -0.318 local terms energy: -282.683502 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -885.749572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.749572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.749572 (E_RNA) where: Base-Base interactions energy: -634.079 where: short stacking energy: -241.681 Base-Backbone interact. energy: 0.757 local terms energy: -252.427409 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -849.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.418775 (E_RNA) where: Base-Base interactions energy: -603.052 where: short stacking energy: -261.967 Base-Backbone interact. energy: -1.811 local terms energy: -244.555903 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -765.707969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.707969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.707969 (E_RNA) where: Base-Base interactions energy: -524.697 where: short stacking energy: -235.158 Base-Backbone interact. energy: -0.646 local terms energy: -240.365696 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -712.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.594749 (E_RNA) where: Base-Base interactions energy: -475.130 where: short stacking energy: -210.797 Base-Backbone interact. energy: 1.219 local terms energy: -238.683317 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -606.507353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.507353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507353 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -200.047 Base-Backbone interact. energy: -0.683 local terms energy: -210.553970 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -48.381 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -549.721683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721683 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.113 local terms energy: -196.310448 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -453.327882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.327882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.327882 (E_RNA) where: Base-Base interactions energy: -264.538 where: short stacking energy: -128.108 Base-Backbone interact. energy: -1.325 local terms energy: -187.464220 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -406.079268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.079268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.079268 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.582 local terms energy: -160.945545 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -27.933 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -966.790315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.790315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.790315 (E_RNA) where: Base-Base interactions energy: -687.277 where: short stacking energy: -284.052 Base-Backbone interact. energy: -0.546 local terms energy: -278.967263 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -85.149 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -949.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.470414 (E_RNA) where: Base-Base interactions energy: -678.048 where: short stacking energy: -294.239 Base-Backbone interact. energy: -1.217 local terms energy: -270.204967 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -901.581927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.581927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.581927 (E_RNA) where: Base-Base interactions energy: -651.041 where: short stacking energy: -255.177 Base-Backbone interact. energy: -1.966 local terms energy: -248.575098 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -832.618777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.618777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.618777 (E_RNA) where: Base-Base interactions energy: -580.927 where: short stacking energy: -253.748 Base-Backbone interact. energy: 1.456 local terms energy: -253.147190 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -760.887144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.887144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.887144 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.282 local terms energy: -247.508543 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -723.699836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.699836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.699836 (E_RNA) where: Base-Base interactions energy: -496.579 where: short stacking energy: -233.087 Base-Backbone interact. energy: 2.557 local terms energy: -229.678328 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -645.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.782889 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -197.584 Base-Backbone interact. energy: -0.234 local terms energy: -218.779202 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -39.824 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: 148 Temperature: 1.250000 Total energy: -560.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400487 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -184.575 Base-Backbone interact. energy: 0.709 local terms energy: -197.938810 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -42.326 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -485.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428288 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -155.422 Base-Backbone interact. energy: 0.475 local terms energy: -178.833894 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -410.311864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.311864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311864 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -133.754 Base-Backbone interact. energy: -1.146 local terms energy: -163.642206 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -972.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.915465 (E_RNA) where: Base-Base interactions energy: -687.294 where: short stacking energy: -291.972 Base-Backbone interact. energy: -1.710 local terms energy: -283.911031 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -85.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -901.556947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.556947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.556947 (E_RNA) where: Base-Base interactions energy: -646.797 where: short stacking energy: -256.802 Base-Backbone interact. energy: -2.301 local terms energy: -252.459688 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -915.335446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.335446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.335446 (E_RNA) where: Base-Base interactions energy: -632.781 where: short stacking energy: -269.223 Base-Backbone interact. energy: -1.394 local terms energy: -281.161223 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -841.640259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.640259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.640259 (E_RNA) where: Base-Base interactions energy: -592.796 where: short stacking energy: -250.422 Base-Backbone interact. energy: -1.045 local terms energy: -247.799333 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -786.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.719302 (E_RNA) where: Base-Base interactions energy: -535.091 where: short stacking energy: -240.312 Base-Backbone interact. energy: -1.156 local terms energy: -250.472138 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -61.835 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -729.555582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.555582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.555582 (E_RNA) where: Base-Base interactions energy: -487.518 where: short stacking energy: -220.013 Base-Backbone interact. energy: -0.352 local terms energy: -241.685024 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -60.107 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -608.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591066 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.837 local terms energy: -209.533348 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.673 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -499.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078555 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.598 local terms energy: -192.258569 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -531.670890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670890 (E_RNA) where: Base-Base interactions energy: -332.508 where: short stacking energy: -158.470 Base-Backbone interact. energy: -1.099 local terms energy: -198.064059 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -424.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.911670 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -129.484 Base-Backbone interact. energy: 1.594 local terms energy: -176.149187 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -19.935 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -977.875176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.875176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.875176 (E_RNA) where: Base-Base interactions energy: -683.554 where: short stacking energy: -291.702 Base-Backbone interact. energy: -0.646 local terms energy: -293.674644 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -88.300 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -903.533269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.533269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.533269 (E_RNA) where: Base-Base interactions energy: -636.832 where: short stacking energy: -263.569 Base-Backbone interact. energy: -1.597 local terms energy: -265.103402 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -927.339485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.339485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.339485 (E_RNA) where: Base-Base interactions energy: -633.344 where: short stacking energy: -278.106 Base-Backbone interact. energy: 0.026 local terms energy: -294.021400 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -870.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.115278 (E_RNA) where: Base-Base interactions energy: -603.769 where: short stacking energy: -252.911 Base-Backbone interact. energy: -0.861 local terms energy: -265.485554 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -762.419616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.419616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.419616 (E_RNA) where: Base-Base interactions energy: -518.755 where: short stacking energy: -217.595 Base-Backbone interact. energy: -0.177 local terms energy: -243.487997 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -54.960 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -721.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.375042 (E_RNA) where: Base-Base interactions energy: -483.757 where: short stacking energy: -218.076 Base-Backbone interact. energy: 0.779 local terms energy: -238.396575 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -623.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.379063 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -182.829 Base-Backbone interact. energy: -2.043 local terms energy: -215.211945 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -493.235559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235559 (E_RNA) where: Base-Base interactions energy: -309.116 where: short stacking energy: -156.974 Base-Backbone interact. energy: 2.964 local terms energy: -187.083935 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -497.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.651894 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -145.271 Base-Backbone interact. energy: 0.451 local terms energy: -182.696781 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -447.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.144733 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -132.894 Base-Backbone interact. energy: 0.606 local terms energy: -183.419155 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -21.842 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -968.719867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.719867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.719867 (E_RNA) where: Base-Base interactions energy: -668.868 where: short stacking energy: -287.440 Base-Backbone interact. energy: -1.140 local terms energy: -298.711606 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -83.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -915.210395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.210395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.210395 (E_RNA) where: Base-Base interactions energy: -650.396 where: short stacking energy: -270.488 Base-Backbone interact. energy: 0.374 local terms energy: -265.188268 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -929.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.994913 (E_RNA) where: Base-Base interactions energy: -666.512 where: short stacking energy: -284.242 Base-Backbone interact. energy: 0.379 local terms energy: -263.861867 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -846.734348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.734348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.734348 (E_RNA) where: Base-Base interactions energy: -619.363 where: short stacking energy: -271.189 Base-Backbone interact. energy: -0.216 local terms energy: -227.155454 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -69.256 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -760.992803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.992803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.992803 (E_RNA) where: Base-Base interactions energy: -512.902 where: short stacking energy: -235.246 Base-Backbone interact. energy: -0.650 local terms energy: -247.440421 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -712.365516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.365516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.365516 (E_RNA) where: Base-Base interactions energy: -490.834 where: short stacking energy: -221.031 Base-Backbone interact. energy: -0.944 local terms energy: -220.588022 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -596.675753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675753 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -182.950 Base-Backbone interact. energy: -0.524 local terms energy: -198.566071 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -39.532 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -534.426955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426955 (E_RNA) where: Base-Base interactions energy: -352.871 where: short stacking energy: -140.190 Base-Backbone interact. energy: -1.245 local terms energy: -180.311288 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -525.852241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.852241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852241 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -167.085 Base-Backbone interact. energy: -1.432 local terms energy: -169.206577 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -31.000 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -432.798797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.798797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.798797 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -130.374 Base-Backbone interact. energy: -2.034 local terms energy: -166.013420 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -28.716 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -970.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.867519 (E_RNA) where: Base-Base interactions energy: -673.596 where: short stacking energy: -294.093 Base-Backbone interact. energy: -0.886 local terms energy: -296.385485 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -83.474 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: 152 Temperature: 0.950000 Total energy: -919.679845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.679845 (E_RNA) where: Base-Base interactions energy: -650.111 where: short stacking energy: -259.893 Base-Backbone interact. energy: -1.802 local terms energy: -267.766442 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -916.770645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.770645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.770645 (E_RNA) where: Base-Base interactions energy: -646.148 where: short stacking energy: -272.259 Base-Backbone interact. energy: 1.486 local terms energy: -272.109027 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -856.363654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.363654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.363654 (E_RNA) where: Base-Base interactions energy: -603.344 where: short stacking energy: -249.100 Base-Backbone interact. energy: -0.682 local terms energy: -252.337436 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -783.211913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.211913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.211913 (E_RNA) where: Base-Base interactions energy: -531.570 where: short stacking energy: -227.938 Base-Backbone interact. energy: -0.474 local terms energy: -251.167872 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -726.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.482410 (E_RNA) where: Base-Base interactions energy: -497.637 where: short stacking energy: -215.298 Base-Backbone interact. energy: -1.315 local terms energy: -227.530999 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -610.362563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.362563 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -192.474 Base-Backbone interact. energy: 0.332 local terms energy: -226.000902 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -42.173 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -549.130385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130385 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.541 local terms energy: -185.840853 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -30.888 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -502.093222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093222 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -145.632 Base-Backbone interact. energy: -1.876 local terms energy: -177.599352 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -395.347905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.347905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.347905 (E_RNA) where: Base-Base interactions energy: -208.144 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.928 local terms energy: -186.276267 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -980.412943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.412943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.412943 (E_RNA) where: Base-Base interactions energy: -689.324 where: short stacking energy: -307.530 Base-Backbone interact. energy: -0.164 local terms energy: -290.925121 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -931.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.872002 (E_RNA) where: Base-Base interactions energy: -669.258 where: short stacking energy: -287.430 Base-Backbone interact. energy: -0.245 local terms energy: -262.369468 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -79.243 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -901.672533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.672533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.672533 (E_RNA) where: Base-Base interactions energy: -635.227 where: short stacking energy: -261.416 Base-Backbone interact. energy: 0.004 local terms energy: -266.450400 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -865.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.224833 (E_RNA) where: Base-Base interactions energy: -612.387 where: short stacking energy: -247.591 Base-Backbone interact. energy: -1.619 local terms energy: -251.219133 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -778.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.615108 (E_RNA) where: Base-Base interactions energy: -526.557 where: short stacking energy: -215.061 Base-Backbone interact. energy: -1.602 local terms energy: -250.455868 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -735.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.904423 (E_RNA) where: Base-Base interactions energy: -496.754 where: short stacking energy: -227.883 Base-Backbone interact. energy: -1.076 local terms energy: -238.074924 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -601.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930872 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -183.486 Base-Backbone interact. energy: 0.803 local terms energy: -211.775650 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -543.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295392 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -151.954 Base-Backbone interact. energy: 0.226 local terms energy: -200.240445 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -25.895 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -472.424922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.424922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424922 (E_RNA) where: Base-Base interactions energy: -279.388 where: short stacking energy: -146.558 Base-Backbone interact. energy: 0.657 local terms energy: -193.693597 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -25.763 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: 153 Temperature: 1.350000 Total energy: -409.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.873710 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -117.322 Base-Backbone interact. energy: 0.170 local terms energy: -180.312800 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -956.236933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.236933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.236933 (E_RNA) where: Base-Base interactions energy: -670.717 where: short stacking energy: -293.132 Base-Backbone interact. energy: -0.427 local terms energy: -285.093373 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -86.473 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -943.730234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.730234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.730234 (E_RNA) where: Base-Base interactions energy: -649.545 where: short stacking energy: -274.284 Base-Backbone interact. energy: -0.404 local terms energy: -293.780964 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -78.599 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: 154 Temperature: 1.000000 Total energy: -892.538797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.538797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.538797 (E_RNA) where: Base-Base interactions energy: -621.449 where: short stacking energy: -275.174 Base-Backbone interact. energy: -0.201 local terms energy: -270.888150 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -861.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.170761 (E_RNA) where: Base-Base interactions energy: -615.354 where: short stacking energy: -244.297 Base-Backbone interact. energy: -0.181 local terms energy: -245.635615 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -793.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.930141 (E_RNA) where: Base-Base interactions energy: -561.691 where: short stacking energy: -244.770 Base-Backbone interact. energy: -1.512 local terms energy: -230.727614 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -733.511971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.511971 (E_RNA) where: Base-Base interactions energy: -504.815 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.085 local terms energy: -228.611722 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -608.068504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068504 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -184.823 Base-Backbone interact. energy: 0.931 local terms energy: -219.179085 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -42.464 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: 154 Temperature: 1.250000 Total energy: -564.666958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666958 (E_RNA) where: Base-Base interactions energy: -354.726 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.718 local terms energy: -209.222577 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -441.069853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.069853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069853 (E_RNA) where: Base-Base interactions energy: -275.854 where: short stacking energy: -140.304 Base-Backbone interact. energy: -1.108 local terms energy: -164.108562 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -415.803683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.803683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.803683 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -120.949 Base-Backbone interact. energy: 0.046 local terms energy: -172.849138 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -19.519 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -967.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.638926 (E_RNA) where: Base-Base interactions energy: -664.455 where: short stacking energy: -290.597 Base-Backbone interact. energy: -0.636 local terms energy: -302.547890 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -82.737 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -947.252151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.252151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.252151 (E_RNA) where: Base-Base interactions energy: -662.173 where: short stacking energy: -273.661 Base-Backbone interact. energy: -0.829 local terms energy: -284.250286 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -84.192 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: 155 Temperature: 1.000000 Total energy: -877.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.814923 (E_RNA) where: Base-Base interactions energy: -619.078 where: short stacking energy: -265.181 Base-Backbone interact. energy: 1.104 local terms energy: -259.840913 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -833.721893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.721893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.721893 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -234.161 Base-Backbone interact. energy: 0.353 local terms energy: -247.408782 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -766.230424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.230424 (E_RNA) where: Base-Base interactions energy: -525.091 where: short stacking energy: -226.059 Base-Backbone interact. energy: -0.448 local terms energy: -240.691242 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -731.064358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.064358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.064358 (E_RNA) where: Base-Base interactions energy: -518.274 where: short stacking energy: -233.458 Base-Backbone interact. energy: 0.663 local terms energy: -213.453173 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -51.045 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -618.068610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.068610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.068610 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -168.248 Base-Backbone interact. energy: 0.581 local terms energy: -207.124201 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -38.014 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -520.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141739 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.704 local terms energy: -181.144087 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -497.115259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115259 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -153.308 Base-Backbone interact. energy: 3.401 local terms energy: -172.137826 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -19.095 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -423.380487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.380487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.380487 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.353 local terms energy: -151.480643 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -9.801 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -966.731791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.731791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.731791 (E_RNA) where: Base-Base interactions energy: -689.109 where: short stacking energy: -291.171 Base-Backbone interact. energy: -0.675 local terms energy: -276.948105 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -81.268 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -962.500418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.500418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.500418 (E_RNA) where: Base-Base interactions energy: -676.204 where: short stacking energy: -289.520 Base-Backbone interact. energy: -0.468 local terms energy: -285.828650 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -875.523230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.523230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.523230 (E_RNA) where: Base-Base interactions energy: -630.835 where: short stacking energy: -258.279 Base-Backbone interact. energy: 3.759 local terms energy: -248.447176 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -69.120 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: 156 Temperature: 1.050000 Total energy: -874.694583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.694583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.694583 (E_RNA) where: Base-Base interactions energy: -611.563 where: short stacking energy: -260.053 Base-Backbone interact. energy: -1.139 local terms energy: -261.992215 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -782.083788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.083788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.083788 (E_RNA) where: Base-Base interactions energy: -522.034 where: short stacking energy: -222.127 Base-Backbone interact. energy: -0.693 local terms energy: -259.357173 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -55.633 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -746.644231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.644231 (E_RNA) where: Base-Base interactions energy: -511.725 where: short stacking energy: -209.729 Base-Backbone interact. energy: -1.208 local terms energy: -233.710849 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -688.597292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.597292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.597292 (E_RNA) where: Base-Base interactions energy: -475.308 where: short stacking energy: -213.305 Base-Backbone interact. energy: -0.021 local terms energy: -213.267920 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -573.901538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901538 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -161.813 Base-Backbone interact. energy: -1.168 local terms energy: -203.785861 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -470.042548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.042548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.042548 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -137.833 Base-Backbone interact. energy: 2.465 local terms energy: -180.077617 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -24.608 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -519.770952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770952 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -132.520 Base-Backbone interact. energy: -2.469 local terms energy: -187.602965 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -21.640 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -966.505030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.505030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.505030 (E_RNA) where: Base-Base interactions energy: -677.716 where: short stacking energy: -302.848 Base-Backbone interact. energy: -3.413 local terms energy: -285.376564 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -924.414986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.414986 (E_RNA) where: Base-Base interactions energy: -655.370 where: short stacking energy: -289.488 Base-Backbone interact. energy: -0.516 local terms energy: -268.528983 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -84.601 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -872.593512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.593512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.593512 (E_RNA) where: Base-Base interactions energy: -625.033 where: short stacking energy: -236.992 Base-Backbone interact. energy: -2.163 local terms energy: -245.397816 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -870.313134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.313134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.313134 (E_RNA) where: Base-Base interactions energy: -623.283 where: short stacking energy: -259.147 Base-Backbone interact. energy: -0.271 local terms energy: -246.759184 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -781.890166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.890166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.890166 (E_RNA) where: Base-Base interactions energy: -560.235 where: short stacking energy: -234.751 Base-Backbone interact. energy: -0.871 local terms energy: -220.784668 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -697.026471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.026471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.026471 (E_RNA) where: Base-Base interactions energy: -477.061 where: short stacking energy: -198.549 Base-Backbone interact. energy: 0.486 local terms energy: -220.451435 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -656.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.956251 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -198.332 Base-Backbone interact. energy: -0.101 local terms energy: -211.636106 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -494.329552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.329552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.329552 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -152.660 Base-Backbone interact. energy: 1.974 local terms energy: -188.092502 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -517.393360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393360 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.542 local terms energy: -173.875833 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.932 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -515.988912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988912 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.979 local terms energy: -184.179749 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -950.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.171364 (E_RNA) where: Base-Base interactions energy: -653.073 where: short stacking energy: -289.756 Base-Backbone interact. energy: -0.050 local terms energy: -297.048637 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -936.963799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.963799 (E_RNA) where: Base-Base interactions energy: -651.128 where: short stacking energy: -282.350 Base-Backbone interact. energy: -0.533 local terms energy: -285.302408 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -884.816541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.816541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.816541 (E_RNA) where: Base-Base interactions energy: -629.991 where: short stacking energy: -256.855 Base-Backbone interact. energy: 0.552 local terms energy: -255.376713 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -868.195112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.195112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.195112 (E_RNA) where: Base-Base interactions energy: -603.046 where: short stacking energy: -252.563 Base-Backbone interact. energy: -0.413 local terms energy: -264.735541 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -773.000469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.000469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.000469 (E_RNA) where: Base-Base interactions energy: -515.940 where: short stacking energy: -235.954 Base-Backbone interact. energy: 0.544 local terms energy: -257.604397 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -704.044471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.044471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.044471 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -195.258 Base-Backbone interact. energy: -1.226 local terms energy: -226.101282 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -658.384193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.384193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.384193 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -191.660 Base-Backbone interact. energy: -0.484 local terms energy: -226.873271 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -40.971 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -515.799173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.799173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799173 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -147.535 Base-Backbone interact. energy: -1.391 local terms energy: -187.348719 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -519.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851046 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -142.805 Base-Backbone interact. energy: 0.652 local terms energy: -184.412887 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -21.913 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -449.926924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926924 (E_RNA) where: Base-Base interactions energy: -276.357 where: short stacking energy: -123.636 Base-Backbone interact. energy: -1.176 local terms energy: -172.393870 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.056 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -952.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.605615 (E_RNA) where: Base-Base interactions energy: -671.760 where: short stacking energy: -280.924 Base-Backbone interact. energy: -3.240 local terms energy: -277.606049 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -956.099880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.099880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.099880 (E_RNA) where: Base-Base interactions energy: -671.914 where: short stacking energy: -283.220 Base-Backbone interact. energy: -0.541 local terms energy: -283.645011 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -891.477909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.477909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.477909 (E_RNA) where: Base-Base interactions energy: -629.866 where: short stacking energy: -251.827 Base-Backbone interact. energy: -0.776 local terms energy: -260.836381 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -876.663627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.663627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.663627 (E_RNA) where: Base-Base interactions energy: -624.312 where: short stacking energy: -260.379 Base-Backbone interact. energy: 0.041 local terms energy: -252.391973 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -755.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.755959 (E_RNA) where: Base-Base interactions energy: -522.969 where: short stacking energy: -243.747 Base-Backbone interact. energy: 2.247 local terms energy: -235.033760 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -55.663 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -740.649888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.649888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.649888 (E_RNA) where: Base-Base interactions energy: -499.497 where: short stacking energy: -193.421 Base-Backbone interact. energy: -1.310 local terms energy: -239.843455 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -675.471567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.471567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.471567 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.415 local terms energy: -221.564724 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -40.048 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -518.541693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541693 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.483 local terms energy: -179.264966 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.716978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716978 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.290 local terms energy: -181.054991 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -20.733 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -436.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689617 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.786 local terms energy: -152.995872 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -970.833487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.833487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.833487 (E_RNA) where: Base-Base interactions energy: -680.120 where: short stacking energy: -288.411 Base-Backbone interact. energy: -0.982 local terms energy: -289.731312 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -939.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.164183 (E_RNA) where: Base-Base interactions energy: -651.843 where: short stacking energy: -278.361 Base-Backbone interact. energy: -0.709 local terms energy: -286.612713 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -885.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.185661 (E_RNA) where: Base-Base interactions energy: -607.498 where: short stacking energy: -250.170 Base-Backbone interact. energy: 0.071 local terms energy: -277.758544 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -845.256750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.256750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.256750 (E_RNA) where: Base-Base interactions energy: -609.583 where: short stacking energy: -252.705 Base-Backbone interact. energy: 0.408 local terms energy: -236.081404 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -755.435004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.435004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.435004 (E_RNA) where: Base-Base interactions energy: -513.631 where: short stacking energy: -229.137 Base-Backbone interact. energy: -0.440 local terms energy: -241.364127 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -732.925145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.925145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.925145 (E_RNA) where: Base-Base interactions energy: -527.328 where: short stacking energy: -215.542 Base-Backbone interact. energy: 3.718 local terms energy: -209.315201 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -668.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.776379 (E_RNA) where: Base-Base interactions energy: -450.687 where: short stacking energy: -200.130 Base-Backbone interact. energy: 1.310 local terms energy: -219.399423 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -518.105553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105553 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -160.590 Base-Backbone interact. energy: 0.456 local terms energy: -197.728288 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -512.743915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743915 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -155.030 Base-Backbone interact. energy: 1.140 local terms energy: -171.474963 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -24.999 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -458.088795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.088795 (E_RNA) where: Base-Base interactions energy: -291.904 where: short stacking energy: -138.258 Base-Backbone interact. energy: 4.555 local terms energy: -170.739616 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -969.645807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.645807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.645807 (E_RNA) where: Base-Base interactions energy: -682.925 where: short stacking energy: -293.676 Base-Backbone interact. energy: -0.331 local terms energy: -286.389956 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -82.349 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -946.628622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.628622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.628622 (E_RNA) where: Base-Base interactions energy: -664.139 where: short stacking energy: -296.478 Base-Backbone interact. energy: -0.543 local terms energy: -281.947223 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -84.677 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -902.299875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.299875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.299875 (E_RNA) where: Base-Base interactions energy: -647.971 where: short stacking energy: -266.552 Base-Backbone interact. energy: -3.298 local terms energy: -251.030343 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -853.095474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.095474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.095474 (E_RNA) where: Base-Base interactions energy: -602.636 where: short stacking energy: -244.019 Base-Backbone interact. energy: -0.649 local terms energy: -249.810620 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -771.785622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.785622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.785622 (E_RNA) where: Base-Base interactions energy: -526.787 where: short stacking energy: -225.958 Base-Backbone interact. energy: 0.278 local terms energy: -245.275919 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -774.985140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.985140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.985140 (E_RNA) where: Base-Base interactions energy: -553.728 where: short stacking energy: -219.654 Base-Backbone interact. energy: -1.268 local terms energy: -219.988856 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -666.481921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.481921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.481921 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -196.421 Base-Backbone interact. energy: -0.066 local terms energy: -226.281533 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -46.469 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: 161 Temperature: 1.250000 Total energy: -527.825241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825241 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.738 local terms energy: -202.507723 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -517.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866212 (E_RNA) where: Base-Base interactions energy: -333.677 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.210 local terms energy: -183.979304 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -452.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937814 (E_RNA) where: Base-Base interactions energy: -278.620 where: short stacking energy: -129.446 Base-Backbone interact. energy: 0.467 local terms energy: -174.784176 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -30.018 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -976.032710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.032710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.032710 (E_RNA) where: Base-Base interactions energy: -681.786 where: short stacking energy: -298.307 Base-Backbone interact. energy: -0.619 local terms energy: -293.627601 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -82.363 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: 162 Temperature: 0.950000 Total energy: -943.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.235615 (E_RNA) where: Base-Base interactions energy: -649.600 where: short stacking energy: -261.571 Base-Backbone interact. energy: -0.772 local terms energy: -292.863689 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -74.068 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: 162 Temperature: 1.000000 Total energy: -890.382363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.382363 (E_RNA) where: Base-Base interactions energy: -635.733 where: short stacking energy: -258.168 Base-Backbone interact. energy: -1.221 local terms energy: -253.428687 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -872.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.715228 (E_RNA) where: Base-Base interactions energy: -607.816 where: short stacking energy: -255.226 Base-Backbone interact. energy: -2.199 local terms energy: -262.699923 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -787.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.459111 (E_RNA) where: Base-Base interactions energy: -551.312 where: short stacking energy: -229.228 Base-Backbone interact. energy: -1.795 local terms energy: -234.352299 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -743.207124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.207124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.207124 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -223.759 Base-Backbone interact. energy: 1.408 local terms energy: -221.691020 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -648.123836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.123836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.123836 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -182.304 Base-Backbone interact. energy: 1.171 local terms energy: -216.842606 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -537.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971224 (E_RNA) where: Base-Base interactions energy: -354.397 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.630 local terms energy: -182.944384 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -490.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.063511 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -133.085 Base-Backbone interact. energy: -0.668 local terms energy: -182.491199 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -507.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132435 (E_RNA) where: Base-Base interactions energy: -312.651 where: short stacking energy: -160.756 Base-Backbone interact. energy: -1.177 local terms energy: -193.304349 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -26.056 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -961.562845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.562845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.562845 (E_RNA) where: Base-Base interactions energy: -675.850 where: short stacking energy: -305.125 Base-Backbone interact. energy: -0.018 local terms energy: -285.694451 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -91.489 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -939.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.334197 (E_RNA) where: Base-Base interactions energy: -656.948 where: short stacking energy: -279.932 Base-Backbone interact. energy: -0.897 local terms energy: -281.488804 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -77.041 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: 163 Temperature: 1.000000 Total energy: -882.490699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.490699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.490699 (E_RNA) where: Base-Base interactions energy: -625.103 where: short stacking energy: -250.065 Base-Backbone interact. energy: 0.497 local terms energy: -257.884648 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -858.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.448743 (E_RNA) where: Base-Base interactions energy: -599.836 where: short stacking energy: -256.546 Base-Backbone interact. energy: -0.505 local terms energy: -258.107980 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -66.901 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -782.616272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.616272 (E_RNA) where: Base-Base interactions energy: -535.838 where: short stacking energy: -231.061 Base-Backbone interact. energy: 1.386 local terms energy: -248.164162 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -733.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.627743 (E_RNA) where: Base-Base interactions energy: -505.709 where: short stacking energy: -216.309 Base-Backbone interact. energy: -0.940 local terms energy: -226.978643 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -658.575326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.575326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.575326 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -214.352 Base-Backbone interact. energy: -0.161 local terms energy: -215.870872 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -525.384708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.384708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384708 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.560 local terms energy: -163.969106 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.221 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -495.026554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026554 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -129.221 Base-Backbone interact. energy: 0.137 local terms energy: -205.632802 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -455.223442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223442 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -118.244 Base-Backbone interact. energy: 1.152 local terms energy: -176.434595 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -17.930 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -958.163322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.163322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.163322 (E_RNA) where: Base-Base interactions energy: -666.556 where: short stacking energy: -286.609 Base-Backbone interact. energy: -0.056 local terms energy: -291.550952 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -940.032943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.032943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.032943 (E_RNA) where: Base-Base interactions energy: -652.672 where: short stacking energy: -268.209 Base-Backbone interact. energy: -0.169 local terms energy: -287.191796 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -79.579 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -882.917887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.917887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.917887 (E_RNA) where: Base-Base interactions energy: -616.322 where: short stacking energy: -251.830 Base-Backbone interact. energy: -1.168 local terms energy: -265.427640 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -854.449890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.449890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.449890 (E_RNA) where: Base-Base interactions energy: -604.322 where: short stacking energy: -251.656 Base-Backbone interact. energy: -1.314 local terms energy: -248.814341 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -767.070679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.070679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.070679 (E_RNA) where: Base-Base interactions energy: -534.779 where: short stacking energy: -249.261 Base-Backbone interact. energy: -0.118 local terms energy: -232.173577 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -694.983086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.983086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.983086 (E_RNA) where: Base-Base interactions energy: -472.525 where: short stacking energy: -211.387 Base-Backbone interact. energy: 0.177 local terms energy: -222.634700 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -47.007 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -627.379996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.379996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379996 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -185.158 Base-Backbone interact. energy: 1.744 local terms energy: -191.164169 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -534.807625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.807625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.807625 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.218 local terms energy: -203.232397 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -37.341 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -477.714686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.714686 (E_RNA) where: Base-Base interactions energy: -299.629 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.354 local terms energy: -177.731458 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -24.920 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -464.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.941623 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -130.918 Base-Backbone interact. energy: -1.218 local terms energy: -167.289048 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -953.532872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.532872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.532872 (E_RNA) where: Base-Base interactions energy: -655.013 where: short stacking energy: -291.414 Base-Backbone interact. energy: -0.301 local terms energy: -298.218903 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -80.465 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: 165 Temperature: 0.950000 Total energy: -928.199032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.199032 (E_RNA) where: Base-Base interactions energy: -649.636 where: short stacking energy: -292.698 Base-Backbone interact. energy: -1.354 local terms energy: -277.208551 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -77.504 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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -863.224795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.224795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.224795 (E_RNA) where: Base-Base interactions energy: -617.720 where: short stacking energy: -245.171 Base-Backbone interact. energy: -1.982 local terms energy: -243.523221 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -857.356158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.356158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.356158 (E_RNA) where: Base-Base interactions energy: -609.260 where: short stacking energy: -259.857 Base-Backbone interact. energy: -1.457 local terms energy: -246.638830 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -755.538009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538009 (E_RNA) where: Base-Base interactions energy: -502.466 where: short stacking energy: -238.470 Base-Backbone interact. energy: 1.698 local terms energy: -254.769323 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -693.494600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.494600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.494600 (E_RNA) where: Base-Base interactions energy: -462.119 where: short stacking energy: -192.851 Base-Backbone interact. energy: -0.833 local terms energy: -230.542828 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -680.982814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.982814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.982814 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -215.101 Base-Backbone interact. energy: -1.856 local terms energy: -212.834634 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -529.587882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587882 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -145.997 Base-Backbone interact. energy: 0.987 local terms energy: -194.037389 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -501.880879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.880879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.880879 (E_RNA) where: Base-Base interactions energy: -313.471 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.359 local terms energy: -188.051491 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -483.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.588901 (E_RNA) where: Base-Base interactions energy: -290.381 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.740 local terms energy: -192.468155 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -946.353989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.353989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.353989 (E_RNA) where: Base-Base interactions energy: -655.323 where: short stacking energy: -294.636 Base-Backbone interact. energy: 0.651 local terms energy: -291.682767 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -83.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -939.722422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.722422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.722422 (E_RNA) where: Base-Base interactions energy: -666.707 where: short stacking energy: -292.982 Base-Backbone interact. energy: -0.408 local terms energy: -272.607633 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -73.609 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -876.808244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.808244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.808244 (E_RNA) where: Base-Base interactions energy: -623.437 where: short stacking energy: -267.770 Base-Backbone interact. energy: 0.771 local terms energy: -254.142161 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -842.054821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.054821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.054821 (E_RNA) where: Base-Base interactions energy: -607.785 where: short stacking energy: -247.796 Base-Backbone interact. energy: -0.379 local terms energy: -233.890891 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -787.741423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.741423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.741423 (E_RNA) where: Base-Base interactions energy: -544.258 where: short stacking energy: -239.676 Base-Backbone interact. energy: -0.764 local terms energy: -242.719698 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -691.775659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.775659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.775659 (E_RNA) where: Base-Base interactions energy: -466.065 where: short stacking energy: -199.798 Base-Backbone interact. energy: 0.243 local terms energy: -225.953657 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -674.357852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.357852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.357852 (E_RNA) where: Base-Base interactions energy: -451.702 where: short stacking energy: -201.306 Base-Backbone interact. energy: -0.915 local terms energy: -221.741118 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -526.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.880143 (E_RNA) where: Base-Base interactions energy: -323.661 where: short stacking energy: -149.081 Base-Backbone interact. energy: 0.775 local terms energy: -203.994536 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -31.642 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -449.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590821 (E_RNA) where: Base-Base interactions energy: -275.370 where: short stacking energy: -133.468 Base-Backbone interact. energy: 2.102 local terms energy: -176.322925 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -441.433581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.433581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.433581 (E_RNA) where: Base-Base interactions energy: -275.095 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.448 local terms energy: -165.890906 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -972.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.505849 (E_RNA) where: Base-Base interactions energy: -670.493 where: short stacking energy: -293.122 Base-Backbone interact. energy: -0.804 local terms energy: -301.208594 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -86.946 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: 167 Temperature: 0.950000 Total energy: -910.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.783659 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -258.751 Base-Backbone interact. energy: -0.941 local terms energy: -277.557366 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -872.072711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.072711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.072711 (E_RNA) where: Base-Base interactions energy: -621.132 where: short stacking energy: -267.653 Base-Backbone interact. energy: -0.945 local terms energy: -249.995509 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -862.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.536806 (E_RNA) where: Base-Base interactions energy: -629.337 where: short stacking energy: -252.674 Base-Backbone interact. energy: -0.827 local terms energy: -232.372806 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -771.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.348823 (E_RNA) where: Base-Base interactions energy: -517.852 where: short stacking energy: -240.676 Base-Backbone interact. energy: 0.134 local terms energy: -253.630781 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -699.717902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.717902 (E_RNA) where: Base-Base interactions energy: -476.403 where: short stacking energy: -206.472 Base-Backbone interact. energy: 2.915 local terms energy: -226.229331 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -52.855 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -680.441996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.441996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.441996 (E_RNA) where: Base-Base interactions energy: -481.474 where: short stacking energy: -188.414 Base-Backbone interact. energy: -0.970 local terms energy: -197.998601 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.256 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -555.921442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921442 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.886 local terms energy: -205.512315 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -37.346 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -469.397758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397758 (E_RNA) where: Base-Base interactions energy: -287.863 where: short stacking energy: -128.213 Base-Backbone interact. energy: 0.825 local terms energy: -182.360159 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -30.643 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -395.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.238868 (E_RNA) where: Base-Base interactions energy: -248.743 where: short stacking energy: -122.985 Base-Backbone interact. energy: 0.839 local terms energy: -147.335058 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.247 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -990.021293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.021293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.021293 (E_RNA) where: Base-Base interactions energy: -696.156 where: short stacking energy: -314.846 Base-Backbone interact. energy: -0.463 local terms energy: -293.402909 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -89.636 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: 168 Temperature: 0.950000 Total energy: -946.174560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.174560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.174560 (E_RNA) where: Base-Base interactions energy: -659.637 where: short stacking energy: -286.478 Base-Backbone interact. energy: 0.319 local terms energy: -286.856577 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -78.904 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: 168 Temperature: 1.000000 Total energy: -889.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.872868 (E_RNA) where: Base-Base interactions energy: -630.703 where: short stacking energy: -258.374 Base-Backbone interact. energy: -1.338 local terms energy: -257.832526 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -862.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.086756 (E_RNA) where: Base-Base interactions energy: -612.912 where: short stacking energy: -256.205 Base-Backbone interact. energy: -0.357 local terms energy: -248.817901 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -760.765396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.765396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.765396 (E_RNA) where: Base-Base interactions energy: -519.503 where: short stacking energy: -243.503 Base-Backbone interact. energy: -1.255 local terms energy: -240.007202 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -747.832397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.832397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.832397 (E_RNA) where: Base-Base interactions energy: -508.082 where: short stacking energy: -224.128 Base-Backbone interact. energy: 1.309 local terms energy: -241.059463 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -682.451429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.451429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.451429 (E_RNA) where: Base-Base interactions energy: -463.145 where: short stacking energy: -201.771 Base-Backbone interact. energy: -1.110 local terms energy: -218.196564 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -610.120432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120432 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -192.847 Base-Backbone interact. energy: 0.504 local terms energy: -223.295247 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -449.814966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.814966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.814966 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -133.601 Base-Backbone interact. energy: 0.251 local terms energy: -194.426900 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -414.782129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.782129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782129 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.686 local terms energy: -163.069886 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -971.586945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.586945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.586945 (E_RNA) where: Base-Base interactions energy: -684.784 where: short stacking energy: -291.029 Base-Backbone interact. energy: -0.886 local terms energy: -285.916806 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -910.192109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.192109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.192109 (E_RNA) where: Base-Base interactions energy: -621.070 where: short stacking energy: -275.559 Base-Backbone interact. energy: -2.296 local terms energy: -286.825755 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -918.665133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.665133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.665133 (E_RNA) where: Base-Base interactions energy: -654.900 where: short stacking energy: -277.449 Base-Backbone interact. energy: -0.024 local terms energy: -263.741455 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -863.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.784910 (E_RNA) where: Base-Base interactions energy: -611.706 where: short stacking energy: -264.666 Base-Backbone interact. energy: -0.025 local terms energy: -252.054237 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -69.188 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: 169 Temperature: 1.100000 Total energy: -791.792637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.792637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792637 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -254.195 Base-Backbone interact. energy: -0.663 local terms energy: -241.887852 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -741.105245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.105245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.105245 (E_RNA) where: Base-Base interactions energy: -521.762 where: short stacking energy: -222.780 Base-Backbone interact. energy: -0.242 local terms energy: -219.101017 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -675.690070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.690070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.690070 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -186.273 Base-Backbone interact. energy: -1.287 local terms energy: -216.445162 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -581.208411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208411 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -172.927 Base-Backbone interact. energy: 0.146 local terms energy: -193.064576 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -32.514 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -446.253833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.253833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253833 (E_RNA) where: Base-Base interactions energy: -276.034 where: short stacking energy: -132.720 Base-Backbone interact. energy: 0.668 local terms energy: -170.887815 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -406.396279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.396279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.396279 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -118.208 Base-Backbone interact. energy: 0.125 local terms energy: -175.654019 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -13.793 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -971.940391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.940391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.940391 (E_RNA) where: Base-Base interactions energy: -686.790 where: short stacking energy: -295.474 Base-Backbone interact. energy: -1.275 local terms energy: -283.875097 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -84.944 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: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -909.265478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.265478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.265478 (E_RNA) where: Base-Base interactions energy: -647.896 where: short stacking energy: -280.766 Base-Backbone interact. energy: 0.165 local terms energy: -261.534451 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -909.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.584301 (E_RNA) where: Base-Base interactions energy: -639.220 where: short stacking energy: -265.331 Base-Backbone interact. energy: -2.829 local terms energy: -267.534541 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -73.262 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -843.250425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.250425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.250425 (E_RNA) where: Base-Base interactions energy: -581.403 where: short stacking energy: -253.691 Base-Backbone interact. energy: 1.379 local terms energy: -263.226438 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -786.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.324119 (E_RNA) where: Base-Base interactions energy: -540.861 where: short stacking energy: -248.512 Base-Backbone interact. energy: -1.648 local terms energy: -243.814298 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -703.033968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.033968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.033968 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -216.891 Base-Backbone interact. energy: -0.450 local terms energy: -220.993981 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -625.229379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.229379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.229379 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.998 local terms energy: -210.175132 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -653.135720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.135720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135720 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -195.706 Base-Backbone interact. energy: 5.840 local terms energy: -213.911689 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -461.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228444 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.728 local terms energy: -169.012451 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -425.139991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.139991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.139991 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -121.484 Base-Backbone interact. energy: 0.031 local terms energy: -175.952415 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.173 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -981.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.833921 (E_RNA) where: Base-Base interactions energy: -693.360 where: short stacking energy: -312.358 Base-Backbone interact. energy: -0.268 local terms energy: -288.206490 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -935.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.899149 (E_RNA) where: Base-Base interactions energy: -657.182 where: short stacking energy: -271.807 Base-Backbone interact. energy: 1.834 local terms energy: -280.550672 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -74.315 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -899.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.879572 (E_RNA) where: Base-Base interactions energy: -633.652 where: short stacking energy: -263.939 Base-Backbone interact. energy: -4.299 local terms energy: -261.928295 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -853.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.170879 (E_RNA) where: Base-Base interactions energy: -599.683 where: short stacking energy: -255.331 Base-Backbone interact. energy: -0.762 local terms energy: -252.726305 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -778.714337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.714337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.714337 (E_RNA) where: Base-Base interactions energy: -533.727 where: short stacking energy: -245.511 Base-Backbone interact. energy: -1.098 local terms energy: -243.889141 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -657.878668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.878668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.878668 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -199.138 Base-Backbone interact. energy: 3.500 local terms energy: -227.134134 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -716.229544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.229544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.229544 (E_RNA) where: Base-Base interactions energy: -488.674 where: short stacking energy: -223.528 Base-Backbone interact. energy: -0.232 local terms energy: -227.323558 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -57.274 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: 171 Temperature: 1.250000 Total energy: -622.764887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.764887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764887 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -176.186 Base-Backbone interact. energy: -1.710 local terms energy: -204.180853 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -45.787 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -474.972705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.972705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972705 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -140.658 Base-Backbone interact. energy: -1.278 local terms energy: -168.939465 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -20.960 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -384.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.707609 (E_RNA) where: Base-Base interactions energy: -227.556 where: short stacking energy: -121.899 Base-Backbone interact. energy: -1.422 local terms energy: -155.729552 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -978.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.605153 (E_RNA) where: Base-Base interactions energy: -683.754 where: short stacking energy: -286.204 Base-Backbone interact. energy: -0.563 local terms energy: -294.288429 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -80.048 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -946.733980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.733980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.733980 (E_RNA) where: Base-Base interactions energy: -657.200 where: short stacking energy: -294.111 Base-Backbone interact. energy: -0.709 local terms energy: -288.825073 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -84.645 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -889.778741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.778741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.778741 (E_RNA) where: Base-Base interactions energy: -621.689 where: short stacking energy: -258.993 Base-Backbone interact. energy: -2.079 local terms energy: -266.010224 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -867.647378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.647378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.647378 (E_RNA) where: Base-Base interactions energy: -609.032 where: short stacking energy: -260.567 Base-Backbone interact. energy: -1.273 local terms energy: -257.342462 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -60.358 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -766.085105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.085105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.085105 (E_RNA) where: Base-Base interactions energy: -535.495 where: short stacking energy: -228.775 Base-Backbone interact. energy: 0.198 local terms energy: -230.787432 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -687.937207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.937207 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -192.623 Base-Backbone interact. energy: -0.961 local terms energy: -213.742752 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -38.602 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -689.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.135236 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -214.796 Base-Backbone interact. energy: 1.477 local terms energy: -207.253930 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -671.074619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.074619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.074619 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -192.847 Base-Backbone interact. energy: -0.552 local terms energy: -228.522680 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -40.871 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -448.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.802937 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.664 local terms energy: -181.321901 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -31.223 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -399.310043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310043 (E_RNA) where: Base-Base interactions energy: -241.062 where: short stacking energy: -126.980 Base-Backbone interact. energy: 2.529 local terms energy: -160.777461 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -958.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.198892 (E_RNA) where: Base-Base interactions energy: -667.805 where: short stacking energy: -286.109 Base-Backbone interact. energy: -1.530 local terms energy: -288.864613 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -929.581764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.581764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.581764 (E_RNA) where: Base-Base interactions energy: -647.060 where: short stacking energy: -276.930 Base-Backbone interact. energy: -0.976 local terms energy: -281.545792 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -895.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.459974 (E_RNA) where: Base-Base interactions energy: -627.993 where: short stacking energy: -258.780 Base-Backbone interact. energy: -0.655 local terms energy: -266.811744 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -878.140470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.140470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.140470 (E_RNA) where: Base-Base interactions energy: -617.949 where: short stacking energy: -235.020 Base-Backbone interact. energy: -1.404 local terms energy: -258.787163 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -759.490989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.490989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.490989 (E_RNA) where: Base-Base interactions energy: -524.242 where: short stacking energy: -239.120 Base-Backbone interact. energy: -0.497 local terms energy: -234.751441 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -703.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.901374 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -213.811 Base-Backbone interact. energy: 3.336 local terms energy: -230.014441 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -690.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.860442 (E_RNA) where: Base-Base interactions energy: -455.810 where: short stacking energy: -189.772 Base-Backbone interact. energy: 0.964 local terms energy: -236.014327 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -658.820960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.820960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.820960 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -206.724 Base-Backbone interact. energy: 0.218 local terms energy: -214.814037 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -476.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.136867 (E_RNA) where: Base-Base interactions energy: -308.136 where: short stacking energy: -142.306 Base-Backbone interact. energy: -1.326 local terms energy: -166.675146 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -13.427 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: 173 Temperature: 1.350000 Total energy: -419.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.315510 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.507 local terms energy: -170.011372 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.347 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -960.066309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.066309 (E_RNA) where: Base-Base interactions energy: -662.229 where: short stacking energy: -280.577 Base-Backbone interact. energy: -1.291 local terms energy: -296.546236 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -966.699329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.699329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.699329 (E_RNA) where: Base-Base interactions energy: -670.379 where: short stacking energy: -296.191 Base-Backbone interact. energy: -0.819 local terms energy: -295.500995 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -887.336730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.336730 (E_RNA) where: Base-Base interactions energy: -626.455 where: short stacking energy: -251.070 Base-Backbone interact. energy: -0.834 local terms energy: -260.046808 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -876.954074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.954074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.954074 (E_RNA) where: Base-Base interactions energy: -615.703 where: short stacking energy: -257.179 Base-Backbone interact. energy: -0.238 local terms energy: -261.013802 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -769.216163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.216163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.216163 (E_RNA) where: Base-Base interactions energy: -531.688 where: short stacking energy: -253.505 Base-Backbone interact. energy: -0.475 local terms energy: -237.054015 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -59.788 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -730.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.255979 (E_RNA) where: Base-Base interactions energy: -499.549 where: short stacking energy: -231.814 Base-Backbone interact. energy: -0.263 local terms energy: -230.444114 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -683.923421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.923421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.923421 (E_RNA) where: Base-Base interactions energy: -459.247 where: short stacking energy: -182.815 Base-Backbone interact. energy: -1.951 local terms energy: -222.725617 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -662.683153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.683153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.683153 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -185.086 Base-Backbone interact. energy: -1.060 local terms energy: -219.981338 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -483.805777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.805777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805777 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -146.764 Base-Backbone interact. energy: -1.539 local terms energy: -173.255868 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.489100 (E_RNA) where: Base-Base interactions energy: -290.438 where: short stacking energy: -131.866 Base-Backbone interact. energy: 1.047 local terms energy: -184.098411 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -31.808 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -967.469817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.469817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.469817 (E_RNA) where: Base-Base interactions energy: -673.793 where: short stacking energy: -290.842 Base-Backbone interact. energy: 0.663 local terms energy: -294.339789 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -78.854 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -944.556598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.556598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.556598 (E_RNA) where: Base-Base interactions energy: -652.418 where: short stacking energy: -287.537 Base-Backbone interact. energy: -0.185 local terms energy: -291.953683 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -876.202096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.202096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.202096 (E_RNA) where: Base-Base interactions energy: -627.901 where: short stacking energy: -264.113 Base-Backbone interact. energy: -1.779 local terms energy: -246.521402 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -880.052596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.052596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.052596 (E_RNA) where: Base-Base interactions energy: -628.287 where: short stacking energy: -252.867 Base-Backbone interact. energy: -1.059 local terms energy: -250.707458 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -778.505619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.505619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.505619 (E_RNA) where: Base-Base interactions energy: -524.436 where: short stacking energy: -225.508 Base-Backbone interact. energy: 0.115 local terms energy: -254.185036 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -62.286 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -718.467587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.467587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.467587 (E_RNA) where: Base-Base interactions energy: -483.734 where: short stacking energy: -219.574 Base-Backbone interact. energy: -0.467 local terms energy: -234.266749 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -700.345367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.345367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.345367 (E_RNA) where: Base-Base interactions energy: -498.880 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.848 local terms energy: -199.618127 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -47.825 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -621.775205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.775205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775205 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -185.077 Base-Backbone interact. energy: -1.369 local terms energy: -208.613516 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -456.319265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.319265 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -131.605 Base-Backbone interact. energy: -1.800 local terms energy: -180.335836 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -18.836 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -501.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466788 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.630 local terms energy: -185.906432 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -36.079 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: 176 Temperature: 0.900000 Total energy: -966.328780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.328780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.328780 (E_RNA) where: Base-Base interactions energy: -677.745 where: short stacking energy: -293.115 Base-Backbone interact. energy: 0.439 local terms energy: -289.022879 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -81.634 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -951.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.392371 (E_RNA) where: Base-Base interactions energy: -657.242 where: short stacking energy: -299.253 Base-Backbone interact. energy: -0.373 local terms energy: -293.777245 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -85.310 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -887.042029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.042029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.042029 (E_RNA) where: Base-Base interactions energy: -616.475 where: short stacking energy: -250.773 Base-Backbone interact. energy: -1.027 local terms energy: -269.540264 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -869.568552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.568552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.568552 (E_RNA) where: Base-Base interactions energy: -615.378 where: short stacking energy: -243.509 Base-Backbone interact. energy: -0.669 local terms energy: -253.521369 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -68.533 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -747.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.876870 (E_RNA) where: Base-Base interactions energy: -503.314 where: short stacking energy: -238.490 Base-Backbone interact. energy: -0.642 local terms energy: -243.921057 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -728.952287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.952287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.952287 (E_RNA) where: Base-Base interactions energy: -471.454 where: short stacking energy: -214.693 Base-Backbone interact. energy: 0.721 local terms energy: -258.218993 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -723.168528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.168528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.168528 (E_RNA) where: Base-Base interactions energy: -496.085 where: short stacking energy: -214.092 Base-Backbone interact. energy: 0.430 local terms energy: -227.513418 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -696.679099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.679099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.679099 (E_RNA) where: Base-Base interactions energy: -480.669 where: short stacking energy: -201.274 Base-Backbone interact. energy: -2.175 local terms energy: -213.834846 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -46.633 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -520.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921966 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -156.527 Base-Backbone interact. energy: 4.674 local terms energy: -182.394402 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -18.458 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -506.022121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.022121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022121 (E_RNA) where: Base-Base interactions energy: -319.303 where: short stacking energy: -143.403 Base-Backbone interact. energy: 1.102 local terms energy: -187.820720 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -965.280213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.280213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.280213 (E_RNA) where: Base-Base interactions energy: -684.171 where: short stacking energy: -304.876 Base-Backbone interact. energy: -0.312 local terms energy: -280.797426 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -78.367 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -960.459486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.459486 (E_RNA) where: Base-Base interactions energy: -661.549 where: short stacking energy: -298.849 Base-Backbone interact. energy: -1.036 local terms energy: -297.874594 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -867.302401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.302401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302401 (E_RNA) where: Base-Base interactions energy: -607.579 where: short stacking energy: -226.635 Base-Backbone interact. energy: -1.193 local terms energy: -258.530755 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -871.723002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.723002 (E_RNA) where: Base-Base interactions energy: -615.480 where: short stacking energy: -252.899 Base-Backbone interact. energy: -3.378 local terms energy: -252.865259 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -65.821 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -777.996509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.996509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.996509 (E_RNA) where: Base-Base interactions energy: -542.860 where: short stacking energy: -247.404 Base-Backbone interact. energy: -1.665 local terms energy: -233.472125 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -727.185698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.185698 (E_RNA) where: Base-Base interactions energy: -512.161 where: short stacking energy: -214.075 Base-Backbone interact. energy: 2.623 local terms energy: -217.647553 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -693.880377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.880377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.880377 (E_RNA) where: Base-Base interactions energy: -479.987 where: short stacking energy: -213.755 Base-Backbone interact. energy: -0.393 local terms energy: -213.500187 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -649.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.255629 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -188.846 Base-Backbone interact. energy: 0.727 local terms energy: -211.514821 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -528.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614873 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -164.150 Base-Backbone interact. energy: 4.717 local terms energy: -186.192709 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -22.531 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -437.613058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.613058 (E_RNA) where: Base-Base interactions energy: -268.832 where: short stacking energy: -134.557 Base-Backbone interact. energy: 0.939 local terms energy: -169.720309 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -28.912 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -971.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.035750 (E_RNA) where: Base-Base interactions energy: -691.181 where: short stacking energy: -296.260 Base-Backbone interact. energy: -1.142 local terms energy: -278.713240 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -956.410415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.410415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.410415 (E_RNA) where: Base-Base interactions energy: -666.096 where: short stacking energy: -302.158 Base-Backbone interact. energy: -0.635 local terms energy: -289.679216 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -84.971 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: 178 Temperature: 1.000000 Total energy: -886.806962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.806962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.806962 (E_RNA) where: Base-Base interactions energy: -623.882 where: short stacking energy: -241.692 Base-Backbone interact. energy: 1.553 local terms energy: -264.477817 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -857.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.492488 (E_RNA) where: Base-Base interactions energy: -600.797 where: short stacking energy: -246.192 Base-Backbone interact. energy: 0.846 local terms energy: -257.541848 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -798.920230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.920230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.920230 (E_RNA) where: Base-Base interactions energy: -563.370 where: short stacking energy: -255.924 Base-Backbone interact. energy: -0.673 local terms energy: -234.877548 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -716.817207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.817207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.817207 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -223.446 Base-Backbone interact. energy: -0.727 local terms energy: -235.076292 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -667.835998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.835998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.835998 (E_RNA) where: Base-Base interactions energy: -449.083 where: short stacking energy: -199.906 Base-Backbone interact. energy: -1.736 local terms energy: -217.016676 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -53.100 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -627.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.265755 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.563 local terms energy: -224.232066 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -46.094 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -493.033415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.033415 (E_RNA) where: Base-Base interactions energy: -323.835 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.917 local terms energy: -168.281264 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -22.433 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -332.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359755 (E_RNA) where: Base-Base interactions energy: -173.013 where: short stacking energy: -83.509 Base-Backbone interact. energy: 0.418 local terms energy: -159.765235 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -23.988 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: 179 Temperature: 0.900000 Total energy: -966.615400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.615400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.615400 (E_RNA) where: Base-Base interactions energy: -663.958 where: short stacking energy: -301.487 Base-Backbone interact. energy: -0.868 local terms energy: -301.788982 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -81.636 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -959.299902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.299902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.299902 (E_RNA) where: Base-Base interactions energy: -685.946 where: short stacking energy: -289.338 Base-Backbone interact. energy: 1.744 local terms energy: -275.098022 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -79.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -883.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.118422 (E_RNA) where: Base-Base interactions energy: -612.384 where: short stacking energy: -261.281 Base-Backbone interact. energy: -2.620 local terms energy: -268.114926 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -73.075 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -854.327087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.327087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.327087 (E_RNA) where: Base-Base interactions energy: -600.563 where: short stacking energy: -257.668 Base-Backbone interact. energy: 0.761 local terms energy: -254.525064 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -69.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -796.082248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.082248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.082248 (E_RNA) where: Base-Base interactions energy: -556.829 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.705 local terms energy: -238.548141 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -58.265 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -717.410475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.410475 (E_RNA) where: Base-Base interactions energy: -488.818 where: short stacking energy: -218.910 Base-Backbone interact. energy: 0.946 local terms energy: -229.537853 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -680.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.025029 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -205.685 Base-Backbone interact. energy: -1.889 local terms energy: -209.330752 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -641.256802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.256802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.256802 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -184.582 Base-Backbone interact. energy: 0.251 local terms energy: -200.948343 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -33.857 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -512.668088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.668088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668088 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.545 local terms energy: -189.577810 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -313.356108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356108 (E_RNA) where: Base-Base interactions energy: -137.157 where: short stacking energy: -95.688 Base-Backbone interact. energy: 1.471 local terms energy: -177.670282 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -959.858624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.858624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.858624 (E_RNA) where: Base-Base interactions energy: -669.139 where: short stacking energy: -288.742 Base-Backbone interact. energy: -0.303 local terms energy: -290.416504 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -962.968443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.968443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.968443 (E_RNA) where: Base-Base interactions energy: -675.278 where: short stacking energy: -291.434 Base-Backbone interact. energy: 2.050 local terms energy: -289.740814 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -882.356591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.356591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.356591 (E_RNA) where: Base-Base interactions energy: -628.878 where: short stacking energy: -258.866 Base-Backbone interact. energy: -1.223 local terms energy: -252.255934 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -869.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.596160 (E_RNA) where: Base-Base interactions energy: -616.520 where: short stacking energy: -270.065 Base-Backbone interact. energy: -1.465 local terms energy: -251.610963 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -828.130353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.130353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130353 (E_RNA) where: Base-Base interactions energy: -574.495 where: short stacking energy: -234.989 Base-Backbone interact. energy: -1.410 local terms energy: -252.225237 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -726.084952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.084952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.084952 (E_RNA) where: Base-Base interactions energy: -492.426 where: short stacking energy: -227.265 Base-Backbone interact. energy: -0.698 local terms energy: -232.960741 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -684.784063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.784063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.784063 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -204.119 Base-Backbone interact. energy: 1.745 local terms energy: -212.511397 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.027 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -689.967758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.967758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.967758 (E_RNA) where: Base-Base interactions energy: -468.173 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.704 local terms energy: -221.090373 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -520.732546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732546 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -159.555 Base-Backbone interact. energy: 0.308 local terms energy: -194.465690 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -321.492523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.492523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.492523 (E_RNA) where: Base-Base interactions energy: -161.032 where: short stacking energy: -89.185 Base-Backbone interact. energy: 1.214 local terms energy: -161.674932 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -963.705451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.705451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.705451 (E_RNA) where: Base-Base interactions energy: -690.939 where: short stacking energy: -292.794 Base-Backbone interact. energy: -1.134 local terms energy: -271.632557 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -81.219 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -899.824348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.824348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.824348 (E_RNA) where: Base-Base interactions energy: -632.793 where: short stacking energy: -267.713 Base-Backbone interact. energy: -1.901 local terms energy: -265.130900 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -67.893 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -916.689802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.689802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.689802 (E_RNA) where: Base-Base interactions energy: -647.941 where: short stacking energy: -265.892 Base-Backbone interact. energy: -0.536 local terms energy: -268.212288 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -76.193 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -854.591342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.591342 (E_RNA) where: Base-Base interactions energy: -599.562 where: short stacking energy: -247.414 Base-Backbone interact. energy: -1.496 local terms energy: -253.533277 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -63.512 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -825.643819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.643819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.643819 (E_RNA) where: Base-Base interactions energy: -576.781 where: short stacking energy: -240.612 Base-Backbone interact. energy: -0.238 local terms energy: -248.624796 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -705.969211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.969211 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.259 local terms energy: -217.340704 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -694.972263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.972263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.972263 (E_RNA) where: Base-Base interactions energy: -466.024 where: short stacking energy: -202.848 Base-Backbone interact. energy: -0.384 local terms energy: -228.563874 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -51.420 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -615.461741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.461741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461741 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -179.136 Base-Backbone interact. energy: -1.469 local terms energy: -205.782425 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -502.629091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.629091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629091 (E_RNA) where: Base-Base interactions energy: -320.042 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.395 local terms energy: -182.191953 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -301.676830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676830 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.437 local terms energy: -135.708601 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -965.095244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.095244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.095244 (E_RNA) where: Base-Base interactions energy: -690.049 where: short stacking energy: -303.484 Base-Backbone interact. energy: -0.373 local terms energy: -274.673114 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -903.999782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.999782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.999782 (E_RNA) where: Base-Base interactions energy: -641.336 where: short stacking energy: -272.443 Base-Backbone interact. energy: -0.965 local terms energy: -261.699042 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -916.315930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.315930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.315930 (E_RNA) where: Base-Base interactions energy: -655.429 where: short stacking energy: -279.030 Base-Backbone interact. energy: 1.541 local terms energy: -262.428411 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -842.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.740012 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -250.211 Base-Backbone interact. energy: -1.697 local terms energy: -252.798651 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -828.936802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.936802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.936802 (E_RNA) where: Base-Base interactions energy: -591.910 where: short stacking energy: -249.735 Base-Backbone interact. energy: 0.522 local terms energy: -237.548717 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -703.131339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.131339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.131339 (E_RNA) where: Base-Base interactions energy: -477.062 where: short stacking energy: -208.725 Base-Backbone interact. energy: 1.029 local terms energy: -227.098594 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -691.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.127806 (E_RNA) where: Base-Base interactions energy: -466.367 where: short stacking energy: -212.327 Base-Backbone interact. energy: 0.122 local terms energy: -224.882248 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -623.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.881525 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -189.752 Base-Backbone interact. energy: -0.481 local terms energy: -207.486689 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -573.149319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149319 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -186.742 Base-Backbone interact. energy: -0.372 local terms energy: -203.764495 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -310.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269931 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -92.238 Base-Backbone interact. energy: -2.394 local terms energy: -146.292564 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -972.353316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.353316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.353316 (E_RNA) where: Base-Base interactions energy: -679.882 where: short stacking energy: -293.968 Base-Backbone interact. energy: -1.276 local terms energy: -291.194852 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -86.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -925.486460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.486460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.486460 (E_RNA) where: Base-Base interactions energy: -654.224 where: short stacking energy: -274.914 Base-Backbone interact. energy: 1.802 local terms energy: -273.064041 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -75.810 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -908.904828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.904828 (E_RNA) where: Base-Base interactions energy: -623.166 where: short stacking energy: -269.249 Base-Backbone interact. energy: -1.544 local terms energy: -284.194818 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -857.112070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.112070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.112070 (E_RNA) where: Base-Base interactions energy: -596.186 where: short stacking energy: -258.106 Base-Backbone interact. energy: -0.951 local terms energy: -259.975018 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -71.901 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -829.451197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.451197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.451197 (E_RNA) where: Base-Base interactions energy: -592.108 where: short stacking energy: -242.393 Base-Backbone interact. energy: -1.365 local terms energy: -235.977721 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -690.959725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.959725 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -213.651 Base-Backbone interact. energy: -0.204 local terms energy: -223.336172 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -51.860 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -658.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.230462 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -189.790 Base-Backbone interact. energy: 0.941 local terms energy: -214.667898 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -619.414777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.414777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.414777 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -183.483 Base-Backbone interact. energy: -0.428 local terms energy: -206.881073 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -530.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227424 (E_RNA) where: Base-Base interactions energy: -350.238 where: short stacking energy: -160.840 Base-Backbone interact. energy: -1.294 local terms energy: -178.695241 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -289.022139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022139 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -83.346 Base-Backbone interact. energy: 0.591 local terms energy: -151.395667 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -965.796532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.796532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.796532 (E_RNA) where: Base-Base interactions energy: -677.218 where: short stacking energy: -284.375 Base-Backbone interact. energy: -1.613 local terms energy: -286.965904 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -913.677043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.677043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.677043 (E_RNA) where: Base-Base interactions energy: -651.369 where: short stacking energy: -277.910 Base-Backbone interact. energy: -0.872 local terms energy: -261.436769 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -932.935280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.935280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.935280 (E_RNA) where: Base-Base interactions energy: -668.255 where: short stacking energy: -288.749 Base-Backbone interact. energy: -0.368 local terms energy: -264.312113 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -77.697 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: 184 Temperature: 1.050000 Total energy: -859.953892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.953892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.953892 (E_RNA) where: Base-Base interactions energy: -608.099 where: short stacking energy: -253.900 Base-Backbone interact. energy: -1.033 local terms energy: -250.822404 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -834.780809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.780809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.780809 (E_RNA) where: Base-Base interactions energy: -584.562 where: short stacking energy: -257.916 Base-Backbone interact. energy: -0.264 local terms energy: -249.954455 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -692.675706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.675706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.675706 (E_RNA) where: Base-Base interactions energy: -474.256 where: short stacking energy: -213.251 Base-Backbone interact. energy: -0.535 local terms energy: -217.884994 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -50.907 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -666.141364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.141364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.141364 (E_RNA) where: Base-Base interactions energy: -458.498 where: short stacking energy: -211.022 Base-Backbone interact. energy: -1.124 local terms energy: -206.519426 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -48.734 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: 184 Temperature: 1.250000 Total energy: -653.703159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.703159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.703159 (E_RNA) where: Base-Base interactions energy: -457.957 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.492 local terms energy: -195.253358 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -520.969518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969518 (E_RNA) where: Base-Base interactions energy: -331.133 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.010 local terms energy: -189.826812 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -24.780 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: 184 Temperature: 1.350000 Total energy: -304.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.458637 (E_RNA) where: Base-Base interactions energy: -137.286 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.742 local terms energy: -166.430743 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -23.206 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -967.238179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.238179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.238179 (E_RNA) where: Base-Base interactions energy: -674.100 where: short stacking energy: -314.254 Base-Backbone interact. energy: -0.945 local terms energy: -292.193507 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -90.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -915.137249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.137249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.137249 (E_RNA) where: Base-Base interactions energy: -645.138 where: short stacking energy: -266.350 Base-Backbone interact. energy: -1.281 local terms energy: -268.717725 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -918.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.927936 (E_RNA) where: Base-Base interactions energy: -645.693 where: short stacking energy: -282.246 Base-Backbone interact. energy: -0.874 local terms energy: -272.361348 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -844.571367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.571367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.571367 (E_RNA) where: Base-Base interactions energy: -591.092 where: short stacking energy: -251.947 Base-Backbone interact. energy: 0.066 local terms energy: -253.545626 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -64.534 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -825.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.030378 (E_RNA) where: Base-Base interactions energy: -584.436 where: short stacking energy: -235.236 Base-Backbone interact. energy: 3.633 local terms energy: -244.227676 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -61.058 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -705.774827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.774827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.774827 (E_RNA) where: Base-Base interactions energy: -480.189 where: short stacking energy: -195.911 Base-Backbone interact. energy: 0.186 local terms energy: -225.772438 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -40.824 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -652.037545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.037545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.037545 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -195.056 Base-Backbone interact. energy: -0.564 local terms energy: -210.811939 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -39.922 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -629.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.268510 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -180.971 Base-Backbone interact. energy: 0.605 local terms energy: -208.511247 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -528.735572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735572 (E_RNA) where: Base-Base interactions energy: -352.946 where: short stacking energy: -146.921 Base-Backbone interact. energy: 2.301 local terms energy: -178.090344 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -19.907 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -310.573686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.573686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.573686 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -98.599 Base-Backbone interact. energy: -1.010 local terms energy: -127.401615 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -15.235 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: 186 Temperature: 0.900000 Total energy: -971.283926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.283926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.283926 (E_RNA) where: Base-Base interactions energy: -671.987 where: short stacking energy: -293.856 Base-Backbone interact. energy: -0.990 local terms energy: -298.306854 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -87.720 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -920.398839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.398839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.398839 (E_RNA) where: Base-Base interactions energy: -656.615 where: short stacking energy: -265.205 Base-Backbone interact. energy: -1.266 local terms energy: -262.517183 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -919.770327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.770327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.770327 (E_RNA) where: Base-Base interactions energy: -643.415 where: short stacking energy: -279.180 Base-Backbone interact. energy: -0.355 local terms energy: -275.999735 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -77.684 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: 186 Temperature: 1.050000 Total energy: -842.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.776774 (E_RNA) where: Base-Base interactions energy: -610.880 where: short stacking energy: -267.984 Base-Backbone interact. energy: -1.493 local terms energy: -230.403575 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -834.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.724783 (E_RNA) where: Base-Base interactions energy: -590.243 where: short stacking energy: -237.483 Base-Backbone interact. energy: -1.326 local terms energy: -243.155888 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -728.895052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.895052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.895052 (E_RNA) where: Base-Base interactions energy: -501.959 where: short stacking energy: -233.556 Base-Backbone interact. energy: -1.461 local terms energy: -225.474993 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -651.894310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.894310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.894310 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -179.548 Base-Backbone interact. energy: 1.525 local terms energy: -200.640813 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -648.872408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.872408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.872408 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.118 local terms energy: -202.454415 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -496.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.109713 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.446 local terms energy: -184.496829 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -301.893772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.893772 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.416 local terms energy: -153.570026 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -977.657423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.657423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.657423 (E_RNA) where: Base-Base interactions energy: -686.006 where: short stacking energy: -306.086 Base-Backbone interact. energy: 1.033 local terms energy: -292.684641 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -84.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -926.948930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.948930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.948930 (E_RNA) where: Base-Base interactions energy: -634.455 where: short stacking energy: -269.961 Base-Backbone interact. energy: -0.683 local terms energy: -291.811211 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -83.593 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -882.246558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.246558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.246558 (E_RNA) where: Base-Base interactions energy: -622.869 where: short stacking energy: -257.542 Base-Backbone interact. energy: 0.512 local terms energy: -259.889269 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -69.268 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -858.276084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.276084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.276084 (E_RNA) where: Base-Base interactions energy: -592.801 where: short stacking energy: -254.076 Base-Backbone interact. energy: -2.800 local terms energy: -262.675385 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -67.158 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -848.176479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.176479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.176479 (E_RNA) where: Base-Base interactions energy: -597.837 where: short stacking energy: -243.515 Base-Backbone interact. energy: 1.270 local terms energy: -251.608838 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -65.517 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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -702.309630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.309630 (E_RNA) where: Base-Base interactions energy: -480.156 where: short stacking energy: -208.041 Base-Backbone interact. energy: 0.460 local terms energy: -222.614030 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -666.274857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.274857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.274857 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -205.125 Base-Backbone interact. energy: -0.423 local terms energy: -224.582265 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -48.859 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -654.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.831209 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -193.734 Base-Backbone interact. energy: -1.182 local terms energy: -210.632541 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -492.758814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758814 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.252 local terms energy: -178.377641 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -29.440 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -303.242120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242120 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.872 local terms energy: -161.039083 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -949.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.830914 (E_RNA) where: Base-Base interactions energy: -666.402 where: short stacking energy: -273.792 Base-Backbone interact. energy: -0.848 local terms energy: -282.581389 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -74.293 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -959.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.726421 (E_RNA) where: Base-Base interactions energy: -678.162 where: short stacking energy: -299.957 Base-Backbone interact. energy: -0.354 local terms energy: -281.209730 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -83.893 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -882.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.942268 (E_RNA) where: Base-Base interactions energy: -620.084 where: short stacking energy: -270.325 Base-Backbone interact. energy: 0.137 local terms energy: -262.996004 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -72.266 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -872.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.572546 (E_RNA) where: Base-Base interactions energy: -624.301 where: short stacking energy: -254.962 Base-Backbone interact. energy: -3.923 local terms energy: -244.348749 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -732.638349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.638349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.638349 (E_RNA) where: Base-Base interactions energy: -503.733 where: short stacking energy: -223.685 Base-Backbone interact. energy: -0.388 local terms energy: -228.517382 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -51.346 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -819.817317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.817317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.817317 (E_RNA) where: Base-Base interactions energy: -581.512 where: short stacking energy: -244.884 Base-Backbone interact. energy: 0.187 local terms energy: -238.492247 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -71.407 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -698.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.282718 (E_RNA) where: Base-Base interactions energy: -488.722 where: short stacking energy: -214.406 Base-Backbone interact. energy: -1.069 local terms energy: -208.492228 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -663.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.696257 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -204.448 Base-Backbone interact. energy: -0.233 local terms energy: -224.928820 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -58.586 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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -531.285687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285687 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -152.276 Base-Backbone interact. energy: 1.936 local terms energy: -172.889802 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -33.208 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -297.147623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147623 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.751 local terms energy: -138.666689 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -958.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.230307 (E_RNA) where: Base-Base interactions energy: -681.916 where: short stacking energy: -285.775 Base-Backbone interact. energy: 0.544 local terms energy: -276.857870 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -941.043116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.043116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.043116 (E_RNA) where: Base-Base interactions energy: -653.317 where: short stacking energy: -288.405 Base-Backbone interact. energy: -0.109 local terms energy: -287.617460 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -878.801118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.801118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.801118 (E_RNA) where: Base-Base interactions energy: -625.015 where: short stacking energy: -267.561 Base-Backbone interact. energy: -1.163 local terms energy: -252.623294 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -63.440 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -886.863763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.863763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.863763 (E_RNA) where: Base-Base interactions energy: -614.692 where: short stacking energy: -255.441 Base-Backbone interact. energy: -3.576 local terms energy: -268.595658 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -751.467858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.467858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.467858 (E_RNA) where: Base-Base interactions energy: -511.091 where: short stacking energy: -229.639 Base-Backbone interact. energy: -1.358 local terms energy: -239.018662 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -828.389630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.389630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.389630 (E_RNA) where: Base-Base interactions energy: -593.246 where: short stacking energy: -239.112 Base-Backbone interact. energy: -1.370 local terms energy: -233.773119 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -689.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.193786 (E_RNA) where: Base-Base interactions energy: -481.346 where: short stacking energy: -195.855 Base-Backbone interact. energy: -0.410 local terms energy: -207.437939 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -647.102172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.102172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.102172 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.915 local terms energy: -204.900636 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -541.612081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.612081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612081 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.953 local terms energy: -175.323327 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -31.980 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -288.630126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.630126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.630126 (E_RNA) where: Base-Base interactions energy: -151.591 where: short stacking energy: -98.365 Base-Backbone interact. energy: -1.603 local terms energy: -135.435237 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: 6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -963.881731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.881731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.881731 (E_RNA) where: Base-Base interactions energy: -672.574 where: short stacking energy: -298.731 Base-Backbone interact. energy: -0.331 local terms energy: -290.976729 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -82.600 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -948.000210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.000210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.000210 (E_RNA) where: Base-Base interactions energy: -676.204 where: short stacking energy: -280.048 Base-Backbone interact. energy: -0.714 local terms energy: -271.082114 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -884.268675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.268675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.268675 (E_RNA) where: Base-Base interactions energy: -626.746 where: short stacking energy: -262.253 Base-Backbone interact. energy: -0.741 local terms energy: -256.781016 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -892.262730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.262730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.262730 (E_RNA) where: Base-Base interactions energy: -623.121 where: short stacking energy: -260.942 Base-Backbone interact. energy: -3.452 local terms energy: -265.689875 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -849.482450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.482450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.482450 (E_RNA) where: Base-Base interactions energy: -605.852 where: short stacking energy: -258.824 Base-Backbone interact. energy: -0.282 local terms energy: -243.347888 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -738.253751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.253751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.253751 (E_RNA) where: Base-Base interactions energy: -514.264 where: short stacking energy: -225.444 Base-Backbone interact. energy: -1.515 local terms energy: -222.474332 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -686.692327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.692327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.692327 (E_RNA) where: Base-Base interactions energy: -469.511 where: short stacking energy: -206.563 Base-Backbone interact. energy: -2.220 local terms energy: -214.961247 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -604.447901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447901 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -183.720 Base-Backbone interact. energy: 0.120 local terms energy: -219.249520 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -527.073511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.073511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.073511 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -164.662 Base-Backbone interact. energy: 0.602 local terms energy: -192.078334 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -298.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.815830 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.053 local terms energy: -162.153924 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -6.985 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -965.060642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.060642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.060642 (E_RNA) where: Base-Base interactions energy: -673.710 where: short stacking energy: -307.755 Base-Backbone interact. energy: -0.342 local terms energy: -291.008527 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -91.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -932.088535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.088535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.088535 (E_RNA) where: Base-Base interactions energy: -660.041 where: short stacking energy: -297.452 Base-Backbone interact. energy: 1.077 local terms energy: -273.124602 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -79.488 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: 191 Temperature: 1.000000 Total energy: -875.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.439154 (E_RNA) where: Base-Base interactions energy: -614.610 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.359 local terms energy: -260.470594 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -864.580674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.580674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.580674 (E_RNA) where: Base-Base interactions energy: -615.721 where: short stacking energy: -245.116 Base-Backbone interact. energy: -1.616 local terms energy: -247.243423 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -65.093 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: 191 Temperature: 1.100000 Total energy: -833.623324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.623324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.623324 (E_RNA) where: Base-Base interactions energy: -591.610 where: short stacking energy: -243.698 Base-Backbone interact. energy: -1.035 local terms energy: -240.978944 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -714.009531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.009531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.009531 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -224.530 Base-Backbone interact. energy: -0.590 local terms energy: -231.635587 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -699.245538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.245538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.245538 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -205.695 Base-Backbone interact. energy: 1.665 local terms energy: -220.020132 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -646.217795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.217795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.217795 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -193.810 Base-Backbone interact. energy: -1.517 local terms energy: -212.248455 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -35.477 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -545.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424718 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.177 local terms energy: -173.307581 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -262.187701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.187701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187701 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -76.466 Base-Backbone interact. energy: 0.476 local terms energy: -158.422031 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -6.906 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -965.144696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.144696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.144696 (E_RNA) where: Base-Base interactions energy: -667.704 where: short stacking energy: -295.064 Base-Backbone interact. energy: 0.109 local terms energy: -297.549801 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -938.934195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.934195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.934195 (E_RNA) where: Base-Base interactions energy: -660.607 where: short stacking energy: -288.914 Base-Backbone interact. energy: -0.497 local terms energy: -277.830085 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -77.785 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -902.495167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.495167 (E_RNA) where: Base-Base interactions energy: -628.732 where: short stacking energy: -259.223 Base-Backbone interact. energy: 2.464 local terms energy: -276.227432 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -75.233 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: 192 Temperature: 1.050000 Total energy: -845.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.289487 (E_RNA) where: Base-Base interactions energy: -595.080 where: short stacking energy: -247.140 Base-Backbone interact. energy: 0.596 local terms energy: -250.805861 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -61.359 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -843.855820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.855820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.855820 (E_RNA) where: Base-Base interactions energy: -585.254 where: short stacking energy: -233.503 Base-Backbone interact. energy: -0.498 local terms energy: -258.103691 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -686.267561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.267561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.267561 (E_RNA) where: Base-Base interactions energy: -459.870 where: short stacking energy: -207.921 Base-Backbone interact. energy: -0.209 local terms energy: -226.188443 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -45.233 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -701.455203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.455203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.455203 (E_RNA) where: Base-Base interactions energy: -468.249 where: short stacking energy: -201.096 Base-Backbone interact. energy: -1.768 local terms energy: -231.438152 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -591.576739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.576739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576739 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -179.533 Base-Backbone interact. energy: -1.645 local terms energy: -199.813178 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -42.882 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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -525.887040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887040 (E_RNA) where: Base-Base interactions energy: -343.441 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.935 local terms energy: -181.511243 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -29.458 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -259.070686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.070686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.070686 (E_RNA) where: Base-Base interactions energy: -114.522 where: short stacking energy: -89.710 Base-Backbone interact. energy: 1.160 local terms energy: -145.708735 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -979.462639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.462639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.462639 (E_RNA) where: Base-Base interactions energy: -682.504 where: short stacking energy: -299.270 Base-Backbone interact. energy: -0.912 local terms energy: -296.046700 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -89.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -929.178880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.178880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.178880 (E_RNA) where: Base-Base interactions energy: -651.675 where: short stacking energy: -283.114 Base-Backbone interact. energy: -0.119 local terms energy: -277.384904 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -873.290747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.290747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.290747 (E_RNA) where: Base-Base interactions energy: -616.770 where: short stacking energy: -244.440 Base-Backbone interact. energy: 1.758 local terms energy: -258.279612 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -863.266218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.266218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.266218 (E_RNA) where: Base-Base interactions energy: -620.771 where: short stacking energy: -252.627 Base-Backbone interact. energy: -1.244 local terms energy: -241.250912 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -67.206 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -861.042611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.042611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.042611 (E_RNA) where: Base-Base interactions energy: -603.224 where: short stacking energy: -245.023 Base-Backbone interact. energy: -1.246 local terms energy: -256.572741 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -61.402 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: 193 Temperature: 1.150000 Total energy: -694.393584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.393584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.393584 (E_RNA) where: Base-Base interactions energy: -469.993 where: short stacking energy: -209.908 Base-Backbone interact. energy: 0.395 local terms energy: -224.795822 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -698.551396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.551396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.551396 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.191 local terms energy: -231.017119 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -611.140965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140965 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -195.620 Base-Backbone interact. energy: -1.314 local terms energy: -209.779689 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -508.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932137 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.599 local terms energy: -186.869607 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -19.296 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -231.288747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288747 (E_RNA) where: Base-Base interactions energy: -88.764 where: short stacking energy: -75.170 Base-Backbone interact. energy: 1.170 local terms energy: -143.694573 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -957.442016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.442016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.442016 (E_RNA) where: Base-Base interactions energy: -667.814 where: short stacking energy: -287.843 Base-Backbone interact. energy: -1.218 local terms energy: -288.409930 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -82.669 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -960.319298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.319298 (E_RNA) where: Base-Base interactions energy: -676.232 where: short stacking energy: -305.948 Base-Backbone interact. energy: -0.509 local terms energy: -283.578446 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -85.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -883.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.911799 (E_RNA) where: Base-Base interactions energy: -612.473 where: short stacking energy: -251.676 Base-Backbone interact. energy: 2.312 local terms energy: -273.750757 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -71.330 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -887.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.121983 (E_RNA) where: Base-Base interactions energy: -619.927 where: short stacking energy: -270.361 Base-Backbone interact. energy: 0.611 local terms energy: -267.805931 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -66.575 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -866.331343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.331343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.331343 (E_RNA) where: Base-Base interactions energy: -611.099 where: short stacking energy: -246.435 Base-Backbone interact. energy: -1.434 local terms energy: -253.798950 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -71.132 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -726.060762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.060762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.060762 (E_RNA) where: Base-Base interactions energy: -500.103 where: short stacking energy: -219.941 Base-Backbone interact. energy: 4.295 local terms energy: -230.252797 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -625.380562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.380562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.380562 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -180.419 Base-Backbone interact. energy: -1.078 local terms energy: -218.108420 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -629.521103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.521103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.521103 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -173.169 Base-Backbone interact. energy: -1.127 local terms energy: -202.076900 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -34.785 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -502.794325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794325 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.901 local terms energy: -184.173024 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -24.931 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -230.744312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744312 (E_RNA) where: Base-Base interactions energy: -84.616 where: short stacking energy: -53.889 Base-Backbone interact. energy: -0.877 local terms energy: -145.251514 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: 7.153 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: 195 Temperature: 0.900000 Total energy: -959.058149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.058149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.058149 (E_RNA) where: Base-Base interactions energy: -667.044 where: short stacking energy: -296.353 Base-Backbone interact. energy: -1.029 local terms energy: -290.984447 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -958.562399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.562399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.562399 (E_RNA) where: Base-Base interactions energy: -683.177 where: short stacking energy: -297.547 Base-Backbone interact. energy: -1.041 local terms energy: -274.343935 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -88.757 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -868.805849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.805849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.805849 (E_RNA) where: Base-Base interactions energy: -603.261 where: short stacking energy: -250.060 Base-Backbone interact. energy: -1.156 local terms energy: -264.389187 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -888.977199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.977199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.977199 (E_RNA) where: Base-Base interactions energy: -636.768 where: short stacking energy: -257.931 Base-Backbone interact. energy: -1.739 local terms energy: -250.469630 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -66.094 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -845.137089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.137089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.137089 (E_RNA) where: Base-Base interactions energy: -604.048 where: short stacking energy: -258.048 Base-Backbone interact. energy: 0.180 local terms energy: -241.268623 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -719.560018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.560018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.560018 (E_RNA) where: Base-Base interactions energy: -471.263 where: short stacking energy: -215.461 Base-Backbone interact. energy: 1.343 local terms energy: -249.639600 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -634.376246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.376246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.376246 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -195.115 Base-Backbone interact. energy: 0.409 local terms energy: -207.944881 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -655.520503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.520503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.520503 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.566 local terms energy: -200.510562 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -49.893 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: 195 Temperature: 1.300000 Total energy: -517.579187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579187 (E_RNA) where: Base-Base interactions energy: -313.089 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.593 local terms energy: -203.897653 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -22.400 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -260.056291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.056291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056291 (E_RNA) where: Base-Base interactions energy: -94.850 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.024 local terms energy: -165.182551 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -3.309 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -962.747643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.747643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.747643 (E_RNA) where: Base-Base interactions energy: -664.681 where: short stacking energy: -288.112 Base-Backbone interact. energy: -2.759 local terms energy: -295.307153 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -919.401308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.401308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.401308 (E_RNA) where: Base-Base interactions energy: -644.936 where: short stacking energy: -264.127 Base-Backbone interact. energy: -1.556 local terms energy: -272.908759 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -77.504 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -889.355578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.355578 (E_RNA) where: Base-Base interactions energy: -646.435 where: short stacking energy: -264.484 Base-Backbone interact. energy: 3.103 local terms energy: -246.023486 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -890.518754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.518754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.518754 (E_RNA) where: Base-Base interactions energy: -627.141 where: short stacking energy: -268.239 Base-Backbone interact. energy: -1.089 local terms energy: -262.288447 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -73.582 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -821.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.854191 (E_RNA) where: Base-Base interactions energy: -570.334 where: short stacking energy: -245.403 Base-Backbone interact. energy: -1.303 local terms energy: -250.216741 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -730.829086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.829086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.829086 (E_RNA) where: Base-Base interactions energy: -504.216 where: short stacking energy: -213.905 Base-Backbone interact. energy: -1.024 local terms energy: -225.588923 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -59.413 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -706.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.199168 (E_RNA) where: Base-Base interactions energy: -478.500 where: short stacking energy: -206.721 Base-Backbone interact. energy: -0.080 local terms energy: -227.619471 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -632.413876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.413876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.413876 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -185.188 Base-Backbone interact. energy: 0.071 local terms energy: -201.187652 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -37.743 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -525.433493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.433493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433493 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -164.662 Base-Backbone interact. energy: 0.047 local terms energy: -174.604984 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -233.858591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.858591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.858591 (E_RNA) where: Base-Base interactions energy: -92.512 where: short stacking energy: -74.467 Base-Backbone interact. energy: 1.176 local terms energy: -142.521908 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -969.591196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.591196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.591196 (E_RNA) where: Base-Base interactions energy: -680.541 where: short stacking energy: -298.012 Base-Backbone interact. energy: -0.348 local terms energy: -288.702044 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -87.307 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -940.631091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.631091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.631091 (E_RNA) where: Base-Base interactions energy: -649.339 where: short stacking energy: -285.523 Base-Backbone interact. energy: -0.269 local terms energy: -291.023578 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -888.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.551008 (E_RNA) where: Base-Base interactions energy: -637.412 where: short stacking energy: -267.160 Base-Backbone interact. energy: -1.272 local terms energy: -249.867171 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -65.821 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -878.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.568230 (E_RNA) where: Base-Base interactions energy: -618.790 where: short stacking energy: -262.312 Base-Backbone interact. energy: 0.547 local terms energy: -260.324973 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -67.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -828.775010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.775010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.775010 (E_RNA) where: Base-Base interactions energy: -591.051 where: short stacking energy: -233.783 Base-Backbone interact. energy: -0.807 local terms energy: -236.916884 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -711.996150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.996150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.996150 (E_RNA) where: Base-Base interactions energy: -479.047 where: short stacking energy: -201.798 Base-Backbone interact. energy: -0.661 local terms energy: -232.287772 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -659.993515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.993515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.993515 (E_RNA) where: Base-Base interactions energy: -467.984 where: short stacking energy: -209.451 Base-Backbone interact. energy: 0.069 local terms energy: -192.079290 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -627.728163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.728163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.728163 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -195.158 Base-Backbone interact. energy: -0.023 local terms energy: -204.744831 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -498.189097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.189097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189097 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -148.218 Base-Backbone interact. energy: -1.484 local terms energy: -184.583956 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -25.242 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: 197 Temperature: 1.350000 Total energy: -243.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.864217 (E_RNA) where: Base-Base interactions energy: -106.919 where: short stacking energy: -78.537 Base-Backbone interact. energy: -1.072 local terms energy: -135.873885 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: 3.339 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -991.780362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.780362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.780362 (E_RNA) where: Base-Base interactions energy: -686.987 where: short stacking energy: -313.191 Base-Backbone interact. energy: -1.291 local terms energy: -303.502492 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -93.640 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -956.904925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.904925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.904925 (E_RNA) where: Base-Base interactions energy: -668.213 where: short stacking energy: -296.522 Base-Backbone interact. energy: -1.032 local terms energy: -287.660491 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -82.600 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -903.386335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.386335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.386335 (E_RNA) where: Base-Base interactions energy: -640.757 where: short stacking energy: -258.009 Base-Backbone interact. energy: -3.857 local terms energy: -258.772626 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -65.264 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -880.560502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.560502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.560502 (E_RNA) where: Base-Base interactions energy: -617.888 where: short stacking energy: -254.908 Base-Backbone interact. energy: -2.564 local terms energy: -260.108492 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -829.427597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.427597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.427597 (E_RNA) where: Base-Base interactions energy: -591.928 where: short stacking energy: -239.375 Base-Backbone interact. energy: -0.991 local terms energy: -236.508224 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -738.162492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.162492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.162492 (E_RNA) where: Base-Base interactions energy: -483.966 where: short stacking energy: -231.381 Base-Backbone interact. energy: -2.005 local terms energy: -252.190775 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -657.558935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.558935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.558935 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -206.506 Base-Backbone interact. energy: -1.471 local terms energy: -210.303808 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -582.474692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474692 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -158.556 Base-Backbone interact. energy: -2.138 local terms energy: -184.370481 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -507.816765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816765 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.790 local terms energy: -192.264813 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -20.963 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -297.938283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.938283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.938283 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -96.664 Base-Backbone interact. energy: 2.429 local terms energy: -156.523777 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -6.502 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -985.378511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.378511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.378511 (E_RNA) where: Base-Base interactions energy: -685.693 where: short stacking energy: -300.789 Base-Backbone interact. energy: -1.300 local terms energy: -298.385639 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -88.352 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -944.427134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.427134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.427134 (E_RNA) where: Base-Base interactions energy: -669.020 where: short stacking energy: -296.253 Base-Backbone interact. energy: -0.912 local terms energy: -274.495447 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -880.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.865806 (E_RNA) where: Base-Base interactions energy: -620.487 where: short stacking energy: -263.725 Base-Backbone interact. energy: 0.019 local terms energy: -260.396998 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -891.837605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.837605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.837605 (E_RNA) where: Base-Base interactions energy: -634.625 where: short stacking energy: -248.444 Base-Backbone interact. energy: -2.548 local terms energy: -254.664625 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -843.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.078888 (E_RNA) where: Base-Base interactions energy: -603.987 where: short stacking energy: -248.454 Base-Backbone interact. energy: -1.543 local terms energy: -237.549252 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -748.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.868293 (E_RNA) where: Base-Base interactions energy: -510.637 where: short stacking energy: -226.592 Base-Backbone interact. energy: 0.721 local terms energy: -238.952259 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -703.885833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.885833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.885833 (E_RNA) where: Base-Base interactions energy: -468.375 where: short stacking energy: -213.754 Base-Backbone interact. energy: -1.128 local terms energy: -234.382823 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -48.918 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -576.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150385 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.651 local terms energy: -202.816066 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -496.637610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.637610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.637610 (E_RNA) where: Base-Base interactions energy: -326.280 where: short stacking energy: -139.231 Base-Backbone interact. energy: -1.518 local terms energy: -168.839583 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -325.102259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.102259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.102259 (E_RNA) where: Base-Base interactions energy: -168.374 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.826 local terms energy: -155.902113 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -24.351 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1003.726529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.726529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.726529 (E_RNA) where: Base-Base interactions energy: -692.123 where: short stacking energy: -297.815 Base-Backbone interact. energy: -1.017 local terms energy: -310.585794 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -90.942 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: 200 Temperature: 0.950000 Total energy: -945.388877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.388877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.388877 (E_RNA) where: Base-Base interactions energy: -654.504 where: short stacking energy: -300.188 Base-Backbone interact. energy: 0.131 local terms energy: -291.016038 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -83.799 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -904.068711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.068711 (E_RNA) where: Base-Base interactions energy: -642.435 where: short stacking energy: -270.455 Base-Backbone interact. energy: -0.022 local terms energy: -261.611523 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -74.233 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -861.743389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.743389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.743389 (E_RNA) where: Base-Base interactions energy: -602.835 where: short stacking energy: -255.923 Base-Backbone interact. energy: -0.803 local terms energy: -258.105426 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -64.232 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -836.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.311310 (E_RNA) where: Base-Base interactions energy: -584.307 where: short stacking energy: -249.022 Base-Backbone interact. energy: -0.657 local terms energy: -251.347229 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -69.680 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -724.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.003623 (E_RNA) where: Base-Base interactions energy: -504.815 where: short stacking energy: -231.299 Base-Backbone interact. energy: 1.166 local terms energy: -220.354673 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -683.630905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.630905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.630905 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -193.670 Base-Backbone interact. energy: -0.942 local terms energy: -228.885619 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -45.013 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -648.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.657337 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -209.084 Base-Backbone interact. energy: 0.597 local terms energy: -222.614999 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -477.518792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.518792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.518792 (E_RNA) where: Base-Base interactions energy: -311.079 where: short stacking energy: -139.992 Base-Backbone interact. energy: 0.649 local terms energy: -167.088303 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -31.794 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -239.974951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.974951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.974951 (E_RNA) where: Base-Base interactions energy: -83.074 where: short stacking energy: -62.159 Base-Backbone interact. energy: -0.521 local terms energy: -156.379323 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: 0.122 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -986.804873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.804873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.804873 (E_RNA) where: Base-Base interactions energy: -697.909 where: short stacking energy: -300.441 Base-Backbone interact. energy: -1.523 local terms energy: -287.373037 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -90.076 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -929.791185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.791185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.791185 (E_RNA) where: Base-Base interactions energy: -650.189 where: short stacking energy: -286.910 Base-Backbone interact. energy: 3.010 local terms energy: -282.612159 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -73.332 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: 201 Temperature: 1.000000 Total energy: -897.468084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.468084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.468084 (E_RNA) where: Base-Base interactions energy: -649.048 where: short stacking energy: -273.730 Base-Backbone interact. energy: -1.861 local terms energy: -246.558995 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -845.788297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.788297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.788297 (E_RNA) where: Base-Base interactions energy: -613.927 where: short stacking energy: -250.588 Base-Backbone interact. energy: -1.200 local terms energy: -230.660980 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -823.859991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.859991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.859991 (E_RNA) where: Base-Base interactions energy: -577.101 where: short stacking energy: -238.765 Base-Backbone interact. energy: -1.157 local terms energy: -245.602326 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -62.410 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -715.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.420455 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -203.676 Base-Backbone interact. energy: -1.204 local terms energy: -227.895610 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -56.060 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: 201 Temperature: 1.200000 Total energy: -667.346427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.346427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.346427 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -199.990 Base-Backbone interact. energy: 0.712 local terms energy: -223.761387 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -629.410984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.410984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.410984 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -181.764 Base-Backbone interact. energy: -1.062 local terms energy: -205.133410 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -531.569502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.569502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569502 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -160.695 Base-Backbone interact. energy: -3.054 local terms energy: -181.141035 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -31.459 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -272.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.122645 (E_RNA) where: Base-Base interactions energy: -123.271 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.913 local terms energy: -147.939196 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -973.447878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.447878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.447878 (E_RNA) where: Base-Base interactions energy: -684.204 where: short stacking energy: -308.683 Base-Backbone interact. energy: -0.473 local terms energy: -288.771418 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -88.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -937.322270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.322270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.322270 (E_RNA) where: Base-Base interactions energy: -652.662 where: short stacking energy: -280.213 Base-Backbone interact. energy: -0.821 local terms energy: -283.839793 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -880.768772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.768772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.768772 (E_RNA) where: Base-Base interactions energy: -622.837 where: short stacking energy: -258.142 Base-Backbone interact. energy: 3.411 local terms energy: -261.342040 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -69.172 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: 202 Temperature: 1.050000 Total energy: -893.358694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.358694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.358694 (E_RNA) where: Base-Base interactions energy: -622.692 where: short stacking energy: -263.901 Base-Backbone interact. energy: 0.554 local terms energy: -271.219994 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -830.226864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.226864 (E_RNA) where: Base-Base interactions energy: -565.847 where: short stacking energy: -221.243 Base-Backbone interact. energy: -2.138 local terms energy: -262.241913 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -60.676 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -725.263562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.263562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.263562 (E_RNA) where: Base-Base interactions energy: -493.830 where: short stacking energy: -239.947 Base-Backbone interact. energy: -0.044 local terms energy: -231.389428 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -667.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.035535 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -190.259 Base-Backbone interact. energy: 0.034 local terms energy: -239.786438 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -665.563925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.563925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.563925 (E_RNA) where: Base-Base interactions energy: -460.641 where: short stacking energy: -195.083 Base-Backbone interact. energy: -1.326 local terms energy: -203.596516 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.749 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -501.487979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487979 (E_RNA) where: Base-Base interactions energy: -313.213 where: short stacking energy: -149.378 Base-Backbone interact. energy: -1.442 local terms energy: -186.832678 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -242.404158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.404158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.404158 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -78.424 Base-Backbone interact. energy: 1.053 local terms energy: -139.220343 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.112 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -992.042312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.042312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.042312 (E_RNA) where: Base-Base interactions energy: -691.770 where: short stacking energy: -307.672 Base-Backbone interact. energy: -1.383 local terms energy: -298.889848 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -93.314 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -916.522013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.522013 (E_RNA) where: Base-Base interactions energy: -628.319 where: short stacking energy: -272.886 Base-Backbone interact. energy: -1.301 local terms energy: -286.902800 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -874.569879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.569879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.569879 (E_RNA) where: Base-Base interactions energy: -617.628 where: short stacking energy: -254.912 Base-Backbone interact. energy: -1.528 local terms energy: -255.414311 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -894.429721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.429721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.429721 (E_RNA) where: Base-Base interactions energy: -620.196 where: short stacking energy: -247.916 Base-Backbone interact. energy: 0.289 local terms energy: -274.522588 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -826.348174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.348174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.348174 (E_RNA) where: Base-Base interactions energy: -584.727 where: short stacking energy: -246.467 Base-Backbone interact. energy: -0.429 local terms energy: -241.192680 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -704.139263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.139263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.139263 (E_RNA) where: Base-Base interactions energy: -480.865 where: short stacking energy: -219.829 Base-Backbone interact. energy: -1.377 local terms energy: -221.896688 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -48.911 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -616.341656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341656 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -182.206 Base-Backbone interact. energy: 0.374 local terms energy: -210.725654 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -47.471 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -677.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.745496 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -201.361 Base-Backbone interact. energy: -0.946 local terms energy: -212.894806 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -517.555187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.555187 (E_RNA) where: Base-Base interactions energy: -324.318 where: short stacking energy: -167.060 Base-Backbone interact. energy: 0.057 local terms energy: -193.294086 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -260.525109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525109 (E_RNA) where: Base-Base interactions energy: -116.493 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.348 local terms energy: -143.683858 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: 2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -965.425368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.425368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.425368 (E_RNA) where: Base-Base interactions energy: -675.152 where: short stacking energy: -288.650 Base-Backbone interact. energy: -0.447 local terms energy: -289.826365 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -86.743 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: 204 Temperature: 0.950000 Total energy: -932.806053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.806053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.806053 (E_RNA) where: Base-Base interactions energy: -658.819 where: short stacking energy: -286.121 Base-Backbone interact. energy: -1.835 local terms energy: -272.152225 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -895.446587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.446587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.446587 (E_RNA) where: Base-Base interactions energy: -642.872 where: short stacking energy: -254.735 Base-Backbone interact. energy: -0.460 local terms energy: -252.114641 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -844.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.483256 (E_RNA) where: Base-Base interactions energy: -594.072 where: short stacking energy: -229.476 Base-Backbone interact. energy: -0.455 local terms energy: -249.956096 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -830.345552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.345552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.345552 (E_RNA) where: Base-Base interactions energy: -589.914 where: short stacking energy: -252.835 Base-Backbone interact. energy: 1.409 local terms energy: -241.840158 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -730.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.961996 (E_RNA) where: Base-Base interactions energy: -490.317 where: short stacking energy: -217.776 Base-Backbone interact. energy: 1.235 local terms energy: -241.880267 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -692.779159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.779159 (E_RNA) where: Base-Base interactions energy: -486.723 where: short stacking energy: -224.316 Base-Backbone interact. energy: 1.685 local terms energy: -207.741281 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -51.148 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -615.459507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.459507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.459507 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -175.691 Base-Backbone interact. energy: -1.523 local terms energy: -204.708642 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -42.787 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -491.882086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.882086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882086 (E_RNA) where: Base-Base interactions energy: -318.963 where: short stacking energy: -154.154 Base-Backbone interact. energy: 1.434 local terms energy: -174.353588 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -15.764 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -250.111042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.111042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.111042 (E_RNA) where: Base-Base interactions energy: -106.655 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.359 local terms energy: -143.097253 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -974.136126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.136126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.136126 (E_RNA) where: Base-Base interactions energy: -681.889 where: short stacking energy: -296.835 Base-Backbone interact. energy: -0.246 local terms energy: -292.001567 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -83.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -936.111810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.111810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.111810 (E_RNA) where: Base-Base interactions energy: -673.476 where: short stacking energy: -283.181 Base-Backbone interact. energy: -1.813 local terms energy: -260.822127 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -882.632920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.632920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.632920 (E_RNA) where: Base-Base interactions energy: -631.899 where: short stacking energy: -252.316 Base-Backbone interact. energy: -1.060 local terms energy: -249.674222 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -58.045 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -878.936553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.936553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.936553 (E_RNA) where: Base-Base interactions energy: -625.449 where: short stacking energy: -260.469 Base-Backbone interact. energy: -0.770 local terms energy: -252.717356 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -846.196474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.196474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.196474 (E_RNA) where: Base-Base interactions energy: -591.936 where: short stacking energy: -237.740 Base-Backbone interact. energy: -1.245 local terms energy: -253.014933 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -731.199667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.199667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.199667 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -226.332 Base-Backbone interact. energy: -0.364 local terms energy: -253.091829 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -682.396454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.396454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.396454 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -197.100 Base-Backbone interact. energy: -1.033 local terms energy: -208.478544 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -569.516351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516351 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -179.961 Base-Backbone interact. energy: -0.136 local terms energy: -190.369626 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -499.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768952 (E_RNA) where: Base-Base interactions energy: -318.681 where: short stacking energy: -134.696 Base-Backbone interact. energy: 1.175 local terms energy: -182.262853 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -308.003723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.003723 (E_RNA) where: Base-Base interactions energy: -149.309 where: short stacking energy: -73.443 Base-Backbone interact. energy: -1.226 local terms energy: -157.468133 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -24.201 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -955.660940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.660940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.660940 (E_RNA) where: Base-Base interactions energy: -662.001 where: short stacking energy: -273.006 Base-Backbone interact. energy: -0.460 local terms energy: -293.200090 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -930.972612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.972612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.972612 (E_RNA) where: Base-Base interactions energy: -664.954 where: short stacking energy: -280.970 Base-Backbone interact. energy: 3.029 local terms energy: -269.048030 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -74.486 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -918.177823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.177823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.177823 (E_RNA) where: Base-Base interactions energy: -673.754 where: short stacking energy: -273.938 Base-Backbone interact. energy: 0.051 local terms energy: -244.474573 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -870.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.665962 (E_RNA) where: Base-Base interactions energy: -606.019 where: short stacking energy: -246.019 Base-Backbone interact. energy: -1.432 local terms energy: -263.215819 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -831.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.909672 (E_RNA) where: Base-Base interactions energy: -596.938 where: short stacking energy: -240.969 Base-Backbone interact. energy: -1.212 local terms energy: -233.759895 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -702.190249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.190249 (E_RNA) where: Base-Base interactions energy: -467.220 where: short stacking energy: -209.760 Base-Backbone interact. energy: -0.220 local terms energy: -234.749962 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -52.244 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -663.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.813354 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -186.732 Base-Backbone interact. energy: 0.454 local terms energy: -225.648272 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -43.338 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: 206 Temperature: 1.250000 Total energy: -614.454203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.454203 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -183.513 Base-Backbone interact. energy: 0.729 local terms energy: -198.184354 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -523.655681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.655681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655681 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -157.170 Base-Backbone interact. energy: -1.263 local terms energy: -193.529259 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -283.100136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.100136 (E_RNA) where: Base-Base interactions energy: -132.145 where: short stacking energy: -88.094 Base-Backbone interact. energy: 2.087 local terms energy: -153.041970 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: 0.829 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -963.695094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.695094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.695094 (E_RNA) where: Base-Base interactions energy: -663.621 where: short stacking energy: -307.740 Base-Backbone interact. energy: -0.153 local terms energy: -299.920818 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -88.053 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -916.340438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.340438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.340438 (E_RNA) where: Base-Base interactions energy: -637.143 where: short stacking energy: -275.340 Base-Backbone interact. energy: -1.102 local terms energy: -278.095168 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -910.311263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.311263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.311263 (E_RNA) where: Base-Base interactions energy: -648.407 where: short stacking energy: -261.310 Base-Backbone interact. energy: -1.219 local terms energy: -260.685798 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -71.764 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -882.460112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.460112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.460112 (E_RNA) where: Base-Base interactions energy: -616.985 where: short stacking energy: -247.050 Base-Backbone interact. energy: -0.219 local terms energy: -265.255627 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -66.026 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -829.808579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.808579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.808579 (E_RNA) where: Base-Base interactions energy: -578.738 where: short stacking energy: -249.333 Base-Backbone interact. energy: -0.571 local terms energy: -250.499052 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -743.839822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.839822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.839822 (E_RNA) where: Base-Base interactions energy: -506.371 where: short stacking energy: -229.411 Base-Backbone interact. energy: -0.559 local terms energy: -236.909743 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -59.700 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: 207 Temperature: 1.200000 Total energy: -668.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.819722 (E_RNA) where: Base-Base interactions energy: -463.520 where: short stacking energy: -197.893 Base-Backbone interact. energy: -1.817 local terms energy: -203.482602 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -41.221 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -557.455370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455370 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -157.776 Base-Backbone interact. energy: 0.067 local terms energy: -180.813631 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -553.116903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116903 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.215 local terms energy: -174.916051 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -298.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.013752 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -110.859 Base-Backbone interact. energy: -1.449 local terms energy: -153.407226 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -964.219484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.219484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.219484 (E_RNA) where: Base-Base interactions energy: -666.813 where: short stacking energy: -296.751 Base-Backbone interact. energy: -0.456 local terms energy: -296.950596 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -918.124450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.124450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.124450 (E_RNA) where: Base-Base interactions energy: -638.007 where: short stacking energy: -268.338 Base-Backbone interact. energy: -0.576 local terms energy: -279.541704 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -78.403 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -901.355999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.355999 (E_RNA) where: Base-Base interactions energy: -615.608 where: short stacking energy: -255.899 Base-Backbone interact. energy: 0.064 local terms energy: -285.811380 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -883.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.481527 (E_RNA) where: Base-Base interactions energy: -627.429 where: short stacking energy: -259.404 Base-Backbone interact. energy: 1.877 local terms energy: -257.929329 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -826.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.613387 (E_RNA) where: Base-Base interactions energy: -591.065 where: short stacking energy: -239.468 Base-Backbone interact. energy: -2.061 local terms energy: -233.487205 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -61.767 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -767.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.675999 (E_RNA) where: Base-Base interactions energy: -537.602 where: short stacking energy: -243.304 Base-Backbone interact. energy: -0.602 local terms energy: -229.471713 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -677.424481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.424481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.424481 (E_RNA) where: Base-Base interactions energy: -463.361 where: short stacking energy: -207.805 Base-Backbone interact. energy: 1.311 local terms energy: -215.374394 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -589.187274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187274 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -182.736 Base-Backbone interact. energy: -1.069 local terms energy: -184.562009 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -29.826 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -562.267418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267418 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -165.979 Base-Backbone interact. energy: 1.898 local terms energy: -198.692899 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -320.994560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.994560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994560 (E_RNA) where: Base-Base interactions energy: -153.362 where: short stacking energy: -76.601 Base-Backbone interact. energy: 0.042 local terms energy: -167.674743 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -980.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.541240 (E_RNA) where: Base-Base interactions energy: -684.425 where: short stacking energy: -296.846 Base-Backbone interact. energy: -1.094 local terms energy: -295.022065 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -86.278 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -950.035755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.035755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.035755 (E_RNA) where: Base-Base interactions energy: -668.757 where: short stacking energy: -299.505 Base-Backbone interact. energy: 1.418 local terms energy: -282.697122 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -918.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.569075 (E_RNA) where: Base-Base interactions energy: -640.242 where: short stacking energy: -270.108 Base-Backbone interact. energy: -1.576 local terms energy: -276.750744 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -838.553594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.553594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.553594 (E_RNA) where: Base-Base interactions energy: -589.893 where: short stacking energy: -248.246 Base-Backbone interact. energy: -0.430 local terms energy: -248.230545 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -64.771 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -881.281353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.281353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.281353 (E_RNA) where: Base-Base interactions energy: -622.199 where: short stacking energy: -260.018 Base-Backbone interact. energy: -0.190 local terms energy: -258.892198 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -69.425 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -802.512431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.512431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.512431 (E_RNA) where: Base-Base interactions energy: -559.686 where: short stacking energy: -248.618 Base-Backbone interact. energy: -0.800 local terms energy: -242.026121 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -673.887839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.887839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.887839 (E_RNA) where: Base-Base interactions energy: -462.242 where: short stacking energy: -197.391 Base-Backbone interact. energy: -1.240 local terms energy: -210.405863 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -617.593174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.593174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593174 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -173.527 Base-Backbone interact. energy: 2.543 local terms energy: -180.819164 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -565.976184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976184 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -157.122 Base-Backbone interact. energy: -1.130 local terms energy: -191.947743 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -32.501 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -290.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769257 (E_RNA) where: Base-Base interactions energy: -136.953 where: short stacking energy: -86.071 Base-Backbone interact. energy: 1.913 local terms energy: -155.729542 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -977.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.528329 (E_RNA) where: Base-Base interactions energy: -679.492 where: short stacking energy: -304.094 Base-Backbone interact. energy: -0.104 local terms energy: -297.932969 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -930.729060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.729060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.729060 (E_RNA) where: Base-Base interactions energy: -657.771 where: short stacking energy: -279.062 Base-Backbone interact. energy: -0.649 local terms energy: -272.308577 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -904.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.590870 (E_RNA) where: Base-Base interactions energy: -637.743 where: short stacking energy: -260.630 Base-Backbone interact. energy: -2.374 local terms energy: -264.473539 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -840.415658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.415658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.415658 (E_RNA) where: Base-Base interactions energy: -583.751 where: short stacking energy: -241.675 Base-Backbone interact. energy: -1.093 local terms energy: -255.571667 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -875.683394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.683394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.683394 (E_RNA) where: Base-Base interactions energy: -629.543 where: short stacking energy: -255.629 Base-Backbone interact. energy: -0.416 local terms energy: -245.724413 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -750.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.861424 (E_RNA) where: Base-Base interactions energy: -520.376 where: short stacking energy: -222.084 Base-Backbone interact. energy: -0.565 local terms energy: -229.919727 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -666.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.748477 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -182.349 Base-Backbone interact. energy: -0.526 local terms energy: -221.150429 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -598.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755655 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.370 local terms energy: -191.547684 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -43.879 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: 210 Temperature: 1.300000 Total energy: -576.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798245 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -172.966 Base-Backbone interact. energy: -2.487 local terms energy: -199.432107 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -29.867 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -278.866556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.866556 (E_RNA) where: Base-Base interactions energy: -143.965 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.458 local terms energy: -134.442993 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -5.520 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -984.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.889146 (E_RNA) where: Base-Base interactions energy: -684.028 where: short stacking energy: -309.143 Base-Backbone interact. energy: -1.829 local terms energy: -299.032252 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -91.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -911.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.099788 (E_RNA) where: Base-Base interactions energy: -653.025 where: short stacking energy: -267.911 Base-Backbone interact. energy: -0.473 local terms energy: -257.601826 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -71.601 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: 211 Temperature: 1.000000 Total energy: -920.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.055343 (E_RNA) where: Base-Base interactions energy: -648.078 where: short stacking energy: -283.644 Base-Backbone interact. energy: 0.216 local terms energy: -272.194193 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -78.411 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -877.505533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.505533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.505533 (E_RNA) where: Base-Base interactions energy: -624.587 where: short stacking energy: -255.517 Base-Backbone interact. energy: 0.584 local terms energy: -253.502624 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -68.678 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -860.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.211809 (E_RNA) where: Base-Base interactions energy: -623.955 where: short stacking energy: -255.222 Base-Backbone interact. energy: 4.736 local terms energy: -240.993289 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -58.535 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -774.492616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.492616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.492616 (E_RNA) where: Base-Base interactions energy: -516.235 where: short stacking energy: -224.412 Base-Backbone interact. energy: -1.314 local terms energy: -256.943821 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -676.262716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.262716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.262716 (E_RNA) where: Base-Base interactions energy: -460.988 where: short stacking energy: -193.941 Base-Backbone interact. energy: -1.154 local terms energy: -214.119977 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -45.893 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -587.971409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971409 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -174.704 Base-Backbone interact. energy: 0.579 local terms energy: -195.564946 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -579.628419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628419 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -178.470 Base-Backbone interact. energy: -1.723 local terms energy: -185.774186 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -290.804867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.804867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.804867 (E_RNA) where: Base-Base interactions energy: -150.356 where: short stacking energy: -89.397 Base-Backbone interact. energy: 2.160 local terms energy: -142.609105 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -925.558280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.558280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.558280 (E_RNA) where: Base-Base interactions energy: -650.478 where: short stacking energy: -284.842 Base-Backbone interact. energy: -1.029 local terms energy: -274.051435 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -980.331850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.331850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.331850 (E_RNA) where: Base-Base interactions energy: -694.564 where: short stacking energy: -313.445 Base-Backbone interact. energy: -1.029 local terms energy: -284.738811 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -90.038 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -927.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.932838 (E_RNA) where: Base-Base interactions energy: -639.913 where: short stacking energy: -275.472 Base-Backbone interact. energy: 0.733 local terms energy: -288.752747 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -859.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.941984 (E_RNA) where: Base-Base interactions energy: -613.119 where: short stacking energy: -242.895 Base-Backbone interact. energy: -1.046 local terms energy: -245.776902 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -857.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.954792 (E_RNA) where: Base-Base interactions energy: -594.753 where: short stacking energy: -238.843 Base-Backbone interact. energy: -3.492 local terms energy: -259.709545 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -734.109249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.109249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.109249 (E_RNA) where: Base-Base interactions energy: -484.088 where: short stacking energy: -220.260 Base-Backbone interact. energy: -1.640 local terms energy: -248.381375 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -674.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100937 (E_RNA) where: Base-Base interactions energy: -457.790 where: short stacking energy: -188.413 Base-Backbone interact. energy: -1.578 local terms energy: -214.732805 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -580.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215706 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -168.345 Base-Backbone interact. energy: -2.352 local terms energy: -207.718688 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -36.580 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -556.648969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648969 (E_RNA) where: Base-Base interactions energy: -356.695 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.231 local terms energy: -199.723669 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -34.583 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -304.059735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.059735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059735 (E_RNA) where: Base-Base interactions energy: -132.477 where: short stacking energy: -74.908 Base-Backbone interact. energy: 0.657 local terms energy: -172.240011 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -932.451584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.451584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.451584 (E_RNA) where: Base-Base interactions energy: -652.701 where: short stacking energy: -263.456 Base-Backbone interact. energy: -2.043 local terms energy: -277.707809 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -962.466406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.466406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.466406 (E_RNA) where: Base-Base interactions energy: -666.383 where: short stacking energy: -289.948 Base-Backbone interact. energy: -1.153 local terms energy: -294.930466 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -84.757 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -913.139541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.139541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.139541 (E_RNA) where: Base-Base interactions energy: -629.864 where: short stacking energy: -271.477 Base-Backbone interact. energy: -1.575 local terms energy: -281.700137 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -883.117366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.117366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.117366 (E_RNA) where: Base-Base interactions energy: -612.063 where: short stacking energy: -249.271 Base-Backbone interact. energy: -0.312 local terms energy: -270.741788 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -871.462662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.462662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.462662 (E_RNA) where: Base-Base interactions energy: -635.695 where: short stacking energy: -260.389 Base-Backbone interact. energy: -1.903 local terms energy: -233.865185 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -713.007482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.007482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.007482 (E_RNA) where: Base-Base interactions energy: -487.513 where: short stacking energy: -199.108 Base-Backbone interact. energy: -1.709 local terms energy: -223.785313 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -55.621 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: 213 Temperature: 1.200000 Total energy: -736.768489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.768489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.768489 (E_RNA) where: Base-Base interactions energy: -500.076 where: short stacking energy: -228.038 Base-Backbone interact. energy: -0.503 local terms energy: -236.189890 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -595.718955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718955 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.964 local terms energy: -210.690631 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -545.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306231 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.755 local terms energy: -170.928244 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -274.376551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.376551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.376551 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.456 local terms energy: -157.519215 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -18.061 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -967.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.663156 (E_RNA) where: Base-Base interactions energy: -682.876 where: short stacking energy: -305.568 Base-Backbone interact. energy: -1.067 local terms energy: -283.720351 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -929.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.551833 (E_RNA) where: Base-Base interactions energy: -647.511 where: short stacking energy: -279.651 Base-Backbone interact. energy: -1.025 local terms energy: -281.015005 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -884.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.914885 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -259.521 Base-Backbone interact. energy: 2.833 local terms energy: -272.374185 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -867.782851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.782851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.782851 (E_RNA) where: Base-Base interactions energy: -600.510 where: short stacking energy: -251.827 Base-Backbone interact. energy: -1.237 local terms energy: -266.035500 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -852.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.408500 (E_RNA) where: Base-Base interactions energy: -616.748 where: short stacking energy: -238.210 Base-Backbone interact. energy: -1.226 local terms energy: -234.434663 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -716.183518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.183518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.183518 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -223.425 Base-Backbone interact. energy: -1.127 local terms energy: -232.480846 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -748.983079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.983079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.983079 (E_RNA) where: Base-Base interactions energy: -524.328 where: short stacking energy: -223.793 Base-Backbone interact. energy: -0.759 local terms energy: -223.896501 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -52.503 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -584.026921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026921 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.945 local terms energy: -199.067211 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -529.858769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858769 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -156.924 Base-Backbone interact. energy: 0.077 local terms energy: -174.206875 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -21.969 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -301.016892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.016892 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.734 local terms energy: -159.719296 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -978.230725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.230725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.230725 (E_RNA) where: Base-Base interactions energy: -679.409 where: short stacking energy: -289.335 Base-Backbone interact. energy: -0.211 local terms energy: -298.610636 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -84.876 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -908.615425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.615425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.615425 (E_RNA) where: Base-Base interactions energy: -643.191 where: short stacking energy: -274.125 Base-Backbone interact. energy: -0.614 local terms energy: -264.809745 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -72.245 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -901.739642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.739642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.739642 (E_RNA) where: Base-Base interactions energy: -621.815 where: short stacking energy: -268.016 Base-Backbone interact. energy: -1.577 local terms energy: -278.346946 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -853.508693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.508693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.508693 (E_RNA) where: Base-Base interactions energy: -596.615 where: short stacking energy: -245.153 Base-Backbone interact. energy: 0.547 local terms energy: -257.440941 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -848.043743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.043743 (E_RNA) where: Base-Base interactions energy: -616.050 where: short stacking energy: -237.803 Base-Backbone interact. energy: -1.307 local terms energy: -230.686520 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -60.136 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -793.731187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.731187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.731187 (E_RNA) where: Base-Base interactions energy: -567.829 where: short stacking energy: -247.656 Base-Backbone interact. energy: -0.521 local terms energy: -225.381267 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -687.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.942659 (E_RNA) where: Base-Base interactions energy: -469.961 where: short stacking energy: -205.265 Base-Backbone interact. energy: -1.204 local terms energy: -216.777455 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -583.154367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154367 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -181.696 Base-Backbone interact. energy: -1.446 local terms energy: -203.963820 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -543.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966061 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.871 local terms energy: -188.458441 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -31.537 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -341.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041435 (E_RNA) where: Base-Base interactions energy: -171.630 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.447 local terms energy: -168.963895 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -980.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.466183 (E_RNA) where: Base-Base interactions energy: -682.552 where: short stacking energy: -287.310 Base-Backbone interact. energy: -0.613 local terms energy: -297.300784 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -904.090010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.090010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.090010 (E_RNA) where: Base-Base interactions energy: -629.567 where: short stacking energy: -274.406 Base-Backbone interact. energy: -2.099 local terms energy: -272.424050 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -922.441423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.441423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.441423 (E_RNA) where: Base-Base interactions energy: -654.546 where: short stacking energy: -293.186 Base-Backbone interact. energy: -0.620 local terms energy: -267.275641 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -80.203 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -855.267924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.267924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.267924 (E_RNA) where: Base-Base interactions energy: -605.968 where: short stacking energy: -246.518 Base-Backbone interact. energy: -1.673 local terms energy: -247.626103 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -833.525733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.525733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.525733 (E_RNA) where: Base-Base interactions energy: -575.193 where: short stacking energy: -255.992 Base-Backbone interact. energy: -0.304 local terms energy: -258.028293 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -800.342335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.342335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.342335 (E_RNA) where: Base-Base interactions energy: -595.150 where: short stacking energy: -231.758 Base-Backbone interact. energy: 1.973 local terms energy: -207.165914 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -688.758748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.758748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.758748 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -207.830 Base-Backbone interact. energy: -1.081 local terms energy: -240.132245 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -628.250718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.250718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.250718 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -197.821 Base-Backbone interact. energy: 0.632 local terms energy: -194.223090 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -564.052705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052705 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.963 local terms energy: -189.728038 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -27.243 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -294.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576314 (E_RNA) where: Base-Base interactions energy: -143.628 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.154 local terms energy: -150.794953 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -10.602 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -988.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.374549 (E_RNA) where: Base-Base interactions energy: -682.721 where: short stacking energy: -302.348 Base-Backbone interact. energy: -0.694 local terms energy: -304.959136 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -953.409898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.409898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.409898 (E_RNA) where: Base-Base interactions energy: -687.701 where: short stacking energy: -299.441 Base-Backbone interact. energy: -0.558 local terms energy: -265.150767 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -885.127053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.127053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.127053 (E_RNA) where: Base-Base interactions energy: -617.616 where: short stacking energy: -256.022 Base-Backbone interact. energy: 2.043 local terms energy: -269.554439 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -66.673 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -887.631674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.631674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.631674 (E_RNA) where: Base-Base interactions energy: -634.919 where: short stacking energy: -270.468 Base-Backbone interact. energy: 1.826 local terms energy: -254.538367 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -67.668 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -816.065477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.065477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.065477 (E_RNA) where: Base-Base interactions energy: -564.900 where: short stacking energy: -264.579 Base-Backbone interact. energy: -0.373 local terms energy: -250.791947 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -823.728679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.728679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.728679 (E_RNA) where: Base-Base interactions energy: -601.259 where: short stacking energy: -232.153 Base-Backbone interact. energy: -1.141 local terms energy: -221.329134 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -677.529231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.529231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.529231 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.947 local terms energy: -228.432775 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -618.671242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.671242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671242 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -195.949 Base-Backbone interact. energy: -1.567 local terms energy: -203.676046 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -39.508 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -555.420260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420260 (E_RNA) where: Base-Base interactions energy: -383.812 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.916 local terms energy: -170.691560 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -291.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.767692 (E_RNA) where: Base-Base interactions energy: -163.082 where: short stacking energy: -80.985 Base-Backbone interact. energy: -1.036 local terms energy: -127.650366 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -978.779301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.779301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.779301 (E_RNA) where: Base-Base interactions energy: -684.192 where: short stacking energy: -306.804 Base-Backbone interact. energy: -0.537 local terms energy: -294.049694 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -85.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -944.638429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.638429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.638429 (E_RNA) where: Base-Base interactions energy: -674.001 where: short stacking energy: -290.563 Base-Backbone interact. energy: 0.697 local terms energy: -271.334652 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -930.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.057933 (E_RNA) where: Base-Base interactions energy: -664.152 where: short stacking energy: -279.864 Base-Backbone interact. energy: -0.582 local terms energy: -265.324322 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -69.673 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -862.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.251782 (E_RNA) where: Base-Base interactions energy: -593.711 where: short stacking energy: -258.277 Base-Backbone interact. energy: -0.686 local terms energy: -267.854996 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -846.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.650573 (E_RNA) where: Base-Base interactions energy: -598.315 where: short stacking energy: -241.698 Base-Backbone interact. energy: -0.736 local terms energy: -247.599419 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -820.877632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.877632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.877632 (E_RNA) where: Base-Base interactions energy: -564.376 where: short stacking energy: -242.425 Base-Backbone interact. energy: -0.713 local terms energy: -255.788073 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -716.630136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.630136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.630136 (E_RNA) where: Base-Base interactions energy: -494.809 where: short stacking energy: -199.775 Base-Backbone interact. energy: 4.162 local terms energy: -225.982603 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -46.603 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -625.112049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.112049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.112049 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -171.234 Base-Backbone interact. energy: 0.243 local terms energy: -203.822096 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -548.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439669 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -159.984 Base-Backbone interact. energy: -2.646 local terms energy: -169.632195 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -28.984 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -308.002298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002298 (E_RNA) where: Base-Base interactions energy: -156.909 where: short stacking energy: -75.031 Base-Backbone interact. energy: 4.302 local terms energy: -155.395770 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -976.435066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.435066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.435066 (E_RNA) where: Base-Base interactions energy: -676.102 where: short stacking energy: -295.716 Base-Backbone interact. energy: -2.196 local terms energy: -298.137265 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -94.430 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -903.048486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.048486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.048486 (E_RNA) where: Base-Base interactions energy: -641.300 where: short stacking energy: -274.247 Base-Backbone interact. energy: -0.337 local terms energy: -261.411822 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -907.880934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.880934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.880934 (E_RNA) where: Base-Base interactions energy: -644.052 where: short stacking energy: -275.105 Base-Backbone interact. energy: 2.851 local terms energy: -266.679599 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -852.966703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.966703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.966703 (E_RNA) where: Base-Base interactions energy: -589.877 where: short stacking energy: -249.082 Base-Backbone interact. energy: -1.225 local terms energy: -261.865599 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -811.876694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.876694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.876694 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -244.168 Base-Backbone interact. energy: -0.974 local terms energy: -233.969609 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -814.092152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.092152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.092152 (E_RNA) where: Base-Base interactions energy: -561.049 where: short stacking energy: -235.762 Base-Backbone interact. energy: 0.684 local terms energy: -253.727149 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -707.140960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.140960 (E_RNA) where: Base-Base interactions energy: -475.624 where: short stacking energy: -216.501 Base-Backbone interact. energy: -0.292 local terms energy: -231.224758 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -56.859 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: 219 Temperature: 1.250000 Total energy: -565.779511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779511 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -156.799 Base-Backbone interact. energy: 0.120 local terms energy: -192.833619 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -623.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.297884 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -185.927 Base-Backbone interact. energy: 1.121 local terms energy: -194.657218 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -315.389687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.389687 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -106.893 Base-Backbone interact. energy: 1.517 local terms energy: -162.252778 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -986.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.833451 (E_RNA) where: Base-Base interactions energy: -695.709 where: short stacking energy: -314.570 Base-Backbone interact. energy: -1.116 local terms energy: -290.008361 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -89.323 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -899.781755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.781755 (E_RNA) where: Base-Base interactions energy: -643.505 where: short stacking energy: -247.619 Base-Backbone interact. energy: -0.594 local terms energy: -255.682178 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -925.461311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.461311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.461311 (E_RNA) where: Base-Base interactions energy: -655.103 where: short stacking energy: -274.009 Base-Backbone interact. energy: -0.782 local terms energy: -269.576692 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -71.203 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -866.345342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.345342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.345342 (E_RNA) where: Base-Base interactions energy: -588.995 where: short stacking energy: -254.466 Base-Backbone interact. energy: -0.066 local terms energy: -277.284285 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -807.596764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.596764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.596764 (E_RNA) where: Base-Base interactions energy: -578.580 where: short stacking energy: -243.170 Base-Backbone interact. energy: -1.908 local terms energy: -227.108632 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -785.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.040267 (E_RNA) where: Base-Base interactions energy: -561.768 where: short stacking energy: -242.343 Base-Backbone interact. energy: -0.784 local terms energy: -222.487825 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -687.666442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.666442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.666442 (E_RNA) where: Base-Base interactions energy: -473.770 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.301 local terms energy: -213.595318 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -578.869308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869308 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -161.396 Base-Backbone interact. energy: 1.184 local terms energy: -197.824463 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -623.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.897603 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -199.654 Base-Backbone interact. energy: -0.843 local terms energy: -199.986460 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -282.832063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.832063 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.505 local terms energy: -165.120925 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1000.540403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.540403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.540403 (E_RNA) where: Base-Base interactions energy: -697.832 where: short stacking energy: -304.013 Base-Backbone interact. energy: -0.829 local terms energy: -301.879224 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -92.234 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: 221 Temperature: 0.950000 Total energy: -922.319763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.319763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.319763 (E_RNA) where: Base-Base interactions energy: -644.787 where: short stacking energy: -272.853 Base-Backbone interact. energy: -0.432 local terms energy: -277.100536 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -72.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -861.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.308676 (E_RNA) where: Base-Base interactions energy: -607.386 where: short stacking energy: -247.904 Base-Backbone interact. energy: -0.489 local terms energy: -253.434444 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -62.231 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -882.720297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.720297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.720297 (E_RNA) where: Base-Base interactions energy: -623.954 where: short stacking energy: -245.228 Base-Backbone interact. energy: -0.472 local terms energy: -258.293902 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -849.363554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.363554 (E_RNA) where: Base-Base interactions energy: -612.435 where: short stacking energy: -251.830 Base-Backbone interact. energy: 1.289 local terms energy: -238.217840 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -783.765620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.765620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.765620 (E_RNA) where: Base-Base interactions energy: -546.734 where: short stacking energy: -236.725 Base-Backbone interact. energy: 1.711 local terms energy: -238.743409 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -671.506060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.506060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.506060 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -212.587 Base-Backbone interact. energy: -0.517 local terms energy: -214.704056 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -571.150742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150742 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -174.565 Base-Backbone interact. energy: 1.903 local terms energy: -184.508745 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.055 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -641.751183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.751183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751183 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.598 local terms energy: -206.312831 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -331.735316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.735316 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -126.549 Base-Backbone interact. energy: 0.124 local terms energy: -153.640193 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -986.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.960760 (E_RNA) where: Base-Base interactions energy: -691.873 where: short stacking energy: -291.902 Base-Backbone interact. energy: -0.581 local terms energy: -294.506335 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -921.500852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.500852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.500852 (E_RNA) where: Base-Base interactions energy: -655.569 where: short stacking energy: -272.252 Base-Backbone interact. energy: -0.661 local terms energy: -265.270406 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -74.767 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -874.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.852868 (E_RNA) where: Base-Base interactions energy: -626.087 where: short stacking energy: -254.442 Base-Backbone interact. energy: -0.357 local terms energy: -248.409125 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -847.691615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.691615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.691615 (E_RNA) where: Base-Base interactions energy: -606.221 where: short stacking energy: -260.736 Base-Backbone interact. energy: -0.389 local terms energy: -241.080926 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -837.070344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.070344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.070344 (E_RNA) where: Base-Base interactions energy: -599.124 where: short stacking energy: -245.336 Base-Backbone interact. energy: -1.984 local terms energy: -235.961989 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -65.342 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -789.279548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.279548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.279548 (E_RNA) where: Base-Base interactions energy: -541.320 where: short stacking energy: -249.955 Base-Backbone interact. energy: -0.533 local terms energy: -247.426789 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -705.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.666542 (E_RNA) where: Base-Base interactions energy: -482.799 where: short stacking energy: -201.050 Base-Backbone interact. energy: -2.189 local terms energy: -220.678770 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -581.617037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617037 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -177.276 Base-Backbone interact. energy: 2.157 local terms energy: -180.208027 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -624.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775852 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -181.977 Base-Backbone interact. energy: 0.580 local terms energy: -185.850800 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -353.857042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.857042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857042 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -106.267 Base-Backbone interact. energy: 0.943 local terms energy: -171.596190 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -971.456432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.456432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.456432 (E_RNA) where: Base-Base interactions energy: -681.718 where: short stacking energy: -292.417 Base-Backbone interact. energy: -1.050 local terms energy: -288.689074 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -935.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.882836 (E_RNA) where: Base-Base interactions energy: -660.735 where: short stacking energy: -288.867 Base-Backbone interact. energy: -0.484 local terms energy: -274.663053 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -870.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.934605 (E_RNA) where: Base-Base interactions energy: -632.844 where: short stacking energy: -259.388 Base-Backbone interact. energy: -1.708 local terms energy: -236.382330 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -880.351477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.351477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.351477 (E_RNA) where: Base-Base interactions energy: -625.200 where: short stacking energy: -271.117 Base-Backbone interact. energy: -1.283 local terms energy: -253.868562 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -70.031 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -846.832321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.832321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.832321 (E_RNA) where: Base-Base interactions energy: -598.758 where: short stacking energy: -242.312 Base-Backbone interact. energy: 0.180 local terms energy: -248.254529 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -788.291256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.291256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.291256 (E_RNA) where: Base-Base interactions energy: -556.667 where: short stacking energy: -244.178 Base-Backbone interact. energy: -1.685 local terms energy: -229.938977 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -707.519785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.519785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.519785 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -217.380 Base-Backbone interact. energy: 0.265 local terms energy: -206.729275 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -639.554002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.554002 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -196.907 Base-Backbone interact. energy: -0.208 local terms energy: -215.658134 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -540.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957312 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.132 local terms energy: -189.710079 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -393.115004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.115004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.115004 (E_RNA) where: Base-Base interactions energy: -221.274 where: short stacking energy: -120.415 Base-Backbone interact. energy: 1.016 local terms energy: -172.857588 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -8.197 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -967.453944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.453944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.453944 (E_RNA) where: Base-Base interactions energy: -683.502 where: short stacking energy: -286.733 Base-Backbone interact. energy: -0.852 local terms energy: -283.100200 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -85.311 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -919.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.501714 (E_RNA) where: Base-Base interactions energy: -645.906 where: short stacking energy: -274.459 Base-Backbone interact. energy: -1.809 local terms energy: -271.787462 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -71.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -879.030151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.030151 (E_RNA) where: Base-Base interactions energy: -617.539 where: short stacking energy: -261.093 Base-Backbone interact. energy: -1.356 local terms energy: -260.135454 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -864.098581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.098581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.098581 (E_RNA) where: Base-Base interactions energy: -609.284 where: short stacking energy: -231.695 Base-Backbone interact. energy: -2.280 local terms energy: -252.534335 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -839.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.426281 (E_RNA) where: Base-Base interactions energy: -595.370 where: short stacking energy: -255.058 Base-Backbone interact. energy: -1.755 local terms energy: -242.300848 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -771.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.882348 (E_RNA) where: Base-Base interactions energy: -525.524 where: short stacking energy: -216.135 Base-Backbone interact. energy: -1.726 local terms energy: -244.631942 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -55.838 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -706.396248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.396248 (E_RNA) where: Base-Base interactions energy: -496.811 where: short stacking energy: -228.093 Base-Backbone interact. energy: -0.413 local terms energy: -209.173139 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -640.670505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670505 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -188.041 Base-Backbone interact. energy: -1.457 local terms energy: -210.203804 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -570.403227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403227 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -161.114 Base-Backbone interact. energy: 0.474 local terms energy: -186.449411 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -32.495 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -368.054106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054106 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -102.318 Base-Backbone interact. energy: 4.215 local terms energy: -151.366758 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -28.797 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -980.710367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.710367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.710367 (E_RNA) where: Base-Base interactions energy: -684.473 where: short stacking energy: -294.858 Base-Backbone interact. energy: -0.750 local terms energy: -295.487685 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -940.962572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.962572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.962572 (E_RNA) where: Base-Base interactions energy: -645.234 where: short stacking energy: -281.912 Base-Backbone interact. energy: -1.133 local terms energy: -294.595710 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -894.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.005810 (E_RNA) where: Base-Base interactions energy: -629.221 where: short stacking energy: -250.965 Base-Backbone interact. energy: -0.666 local terms energy: -264.119277 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -876.513832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.513832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.513832 (E_RNA) where: Base-Base interactions energy: -626.891 where: short stacking energy: -268.116 Base-Backbone interact. energy: -0.720 local terms energy: -248.903261 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -837.828953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.828953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.828953 (E_RNA) where: Base-Base interactions energy: -598.437 where: short stacking energy: -254.991 Base-Backbone interact. energy: -2.081 local terms energy: -237.310632 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -788.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.018931 (E_RNA) where: Base-Base interactions energy: -544.697 where: short stacking energy: -250.472 Base-Backbone interact. energy: 1.471 local terms energy: -244.792848 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -668.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.431247 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -192.637 Base-Backbone interact. energy: -1.404 local terms energy: -219.158319 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -42.773 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: 225 Temperature: 1.250000 Total energy: -638.830878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830878 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -200.005 Base-Backbone interact. energy: 1.394 local terms energy: -197.820360 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -37.864 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -573.330769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330769 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -168.439 Base-Backbone interact. energy: -2.830 local terms energy: -193.316080 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -40.220 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -412.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.305098 (E_RNA) where: Base-Base interactions energy: -250.394 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.497 local terms energy: -161.414380 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -25.595 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -989.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.106304 (E_RNA) where: Base-Base interactions energy: -683.752 where: short stacking energy: -304.042 Base-Backbone interact. energy: -0.792 local terms energy: -304.562735 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -87.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -928.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.529123 (E_RNA) where: Base-Base interactions energy: -657.098 where: short stacking energy: -281.043 Base-Backbone interact. energy: -1.272 local terms energy: -270.158484 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -889.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.666102 (E_RNA) where: Base-Base interactions energy: -626.638 where: short stacking energy: -250.437 Base-Backbone interact. energy: -2.703 local terms energy: -260.324606 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -873.809678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.809678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.809678 (E_RNA) where: Base-Base interactions energy: -611.441 where: short stacking energy: -249.867 Base-Backbone interact. energy: -0.804 local terms energy: -261.565407 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -75.275 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -818.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.236360 (E_RNA) where: Base-Base interactions energy: -584.436 where: short stacking energy: -237.446 Base-Backbone interact. energy: -1.520 local terms energy: -232.280951 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -66.714 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -763.315230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.315230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.315230 (E_RNA) where: Base-Base interactions energy: -516.492 where: short stacking energy: -223.028 Base-Backbone interact. energy: -0.431 local terms energy: -246.392692 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -716.457917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.457917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.457917 (E_RNA) where: Base-Base interactions energy: -497.755 where: short stacking energy: -206.704 Base-Backbone interact. energy: 0.898 local terms energy: -219.601279 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -654.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.668754 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -191.641 Base-Backbone interact. energy: -1.643 local terms energy: -211.504221 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.581 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -574.929118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929118 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.854 local terms energy: -174.613790 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -391.278922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.278922 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -123.819 Base-Backbone interact. energy: 1.152 local terms energy: -163.061632 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -13.364 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -991.332741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.332741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.332741 (E_RNA) where: Base-Base interactions energy: -686.952 where: short stacking energy: -307.799 Base-Backbone interact. energy: -0.027 local terms energy: -304.353778 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -96.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -916.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.747916 (E_RNA) where: Base-Base interactions energy: -645.762 where: short stacking energy: -259.135 Base-Backbone interact. energy: -1.110 local terms energy: -269.876391 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -70.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -923.610470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.610470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.610470 (E_RNA) where: Base-Base interactions energy: -656.615 where: short stacking energy: -275.177 Base-Backbone interact. energy: 2.215 local terms energy: -269.210215 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -877.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.432141 (E_RNA) where: Base-Base interactions energy: -620.935 where: short stacking energy: -246.118 Base-Backbone interact. energy: 0.960 local terms energy: -257.457744 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -63.163 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: 227 Temperature: 1.100000 Total energy: -799.461815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.461815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.461815 (E_RNA) where: Base-Base interactions energy: -581.811 where: short stacking energy: -228.983 Base-Backbone interact. energy: -1.996 local terms energy: -215.654364 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -787.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.567171 (E_RNA) where: Base-Base interactions energy: -545.531 where: short stacking energy: -221.181 Base-Backbone interact. energy: 1.082 local terms energy: -243.118861 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -54.077 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -685.521786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.521786 (E_RNA) where: Base-Base interactions energy: -476.676 where: short stacking energy: -207.784 Base-Backbone interact. energy: 1.973 local terms energy: -210.819067 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -548.199351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199351 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.950 local terms energy: -189.418991 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -608.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669653 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -190.389 Base-Backbone interact. energy: -1.279 local terms energy: -189.396267 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -406.004468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.004468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.004468 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.435 local terms energy: -178.109378 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -14.463 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -989.747375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.747375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.747375 (E_RNA) where: Base-Base interactions energy: -688.019 where: short stacking energy: -300.194 Base-Backbone interact. energy: 0.724 local terms energy: -302.452455 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -91.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -901.119361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.119361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.119361 (E_RNA) where: Base-Base interactions energy: -645.819 where: short stacking energy: -256.121 Base-Backbone interact. energy: -0.548 local terms energy: -254.753193 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -887.290665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.290665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.290665 (E_RNA) where: Base-Base interactions energy: -640.965 where: short stacking energy: -249.300 Base-Backbone interact. energy: -2.887 local terms energy: -243.438078 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -59.918 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -907.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.122966 (E_RNA) where: Base-Base interactions energy: -644.220 where: short stacking energy: -269.502 Base-Backbone interact. energy: 0.715 local terms energy: -263.618114 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -825.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.790696 (E_RNA) where: Base-Base interactions energy: -579.906 where: short stacking energy: -235.590 Base-Backbone interact. energy: -3.476 local terms energy: -242.408870 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -56.352 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -787.635861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.635861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.635861 (E_RNA) where: Base-Base interactions energy: -552.416 where: short stacking energy: -243.212 Base-Backbone interact. energy: -0.463 local terms energy: -234.756478 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -714.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.493618 (E_RNA) where: Base-Base interactions energy: -498.225 where: short stacking energy: -196.404 Base-Backbone interact. energy: -1.615 local terms energy: -214.652849 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -561.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607141 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -189.413 Base-Backbone interact. energy: 0.109 local terms energy: -198.650873 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -43.872 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -604.020188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020188 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -172.765 Base-Backbone interact. energy: -1.434 local terms energy: -199.254372 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -357.392088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.392088 (E_RNA) where: Base-Base interactions energy: -200.848 where: short stacking energy: -102.446 Base-Backbone interact. energy: 2.223 local terms energy: -158.767112 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -986.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.704569 (E_RNA) where: Base-Base interactions energy: -688.970 where: short stacking energy: -303.667 Base-Backbone interact. energy: -0.690 local terms energy: -297.044747 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -91.171 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -917.706578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.706578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.706578 (E_RNA) where: Base-Base interactions energy: -645.423 where: short stacking energy: -260.668 Base-Backbone interact. energy: -1.408 local terms energy: -270.875628 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -873.240074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.240074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.240074 (E_RNA) where: Base-Base interactions energy: -632.238 where: short stacking energy: -256.241 Base-Backbone interact. energy: 0.596 local terms energy: -241.598066 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -883.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.698164 (E_RNA) where: Base-Base interactions energy: -619.513 where: short stacking energy: -259.317 Base-Backbone interact. energy: -0.742 local terms energy: -263.443107 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -74.105 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -828.153326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.153326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.153326 (E_RNA) where: Base-Base interactions energy: -608.697 where: short stacking energy: -234.690 Base-Backbone interact. energy: -1.983 local terms energy: -217.472751 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -792.487330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.487330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.487330 (E_RNA) where: Base-Base interactions energy: -537.036 where: short stacking energy: -237.722 Base-Backbone interact. energy: 1.152 local terms energy: -256.602815 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -713.580096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.580096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.580096 (E_RNA) where: Base-Base interactions energy: -490.383 where: short stacking energy: -212.251 Base-Backbone interact. energy: 3.727 local terms energy: -226.924938 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -605.237614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237614 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.422 local terms energy: -218.866115 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -493.152771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.152771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152771 (E_RNA) where: Base-Base interactions energy: -298.701 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.683 local terms energy: -195.134532 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -33.664 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -373.360080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360080 (E_RNA) where: Base-Base interactions energy: -212.502 where: short stacking energy: -118.769 Base-Backbone interact. energy: -1.713 local terms energy: -159.145179 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -988.587070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.587070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.587070 (E_RNA) where: Base-Base interactions energy: -694.842 where: short stacking energy: -301.895 Base-Backbone interact. energy: 0.053 local terms energy: -293.798346 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -921.615792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.615792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.615792 (E_RNA) where: Base-Base interactions energy: -651.339 where: short stacking energy: -268.969 Base-Backbone interact. energy: 1.658 local terms energy: -271.935179 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -883.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.597401 (E_RNA) where: Base-Base interactions energy: -633.697 where: short stacking energy: -261.898 Base-Backbone interact. energy: -1.442 local terms energy: -248.458671 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -880.569481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.569481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.569481 (E_RNA) where: Base-Base interactions energy: -615.626 where: short stacking energy: -282.902 Base-Backbone interact. energy: -0.438 local terms energy: -264.505285 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -76.628 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -812.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.008693 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -236.943 Base-Backbone interact. energy: -2.287 local terms energy: -219.312049 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -785.849546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.849546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.849546 (E_RNA) where: Base-Base interactions energy: -538.855 where: short stacking energy: -223.133 Base-Backbone interact. energy: -1.114 local terms energy: -245.879995 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -729.032613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.032613 (E_RNA) where: Base-Base interactions energy: -490.928 where: short stacking energy: -208.023 Base-Backbone interact. energy: 6.500 local terms energy: -244.605139 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -591.150988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150988 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.540 local terms energy: -220.471939 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -521.897069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.897069 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -154.945 Base-Backbone interact. energy: 1.820 local terms energy: -188.049396 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.454 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -372.372643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.372643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372643 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -95.815 Base-Backbone interact. energy: 1.278 local terms energy: -154.336660 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -989.011124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.011124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.011124 (E_RNA) where: Base-Base interactions energy: -697.458 where: short stacking energy: -310.089 Base-Backbone interact. energy: -1.332 local terms energy: -290.221532 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -905.631601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.631601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.631601 (E_RNA) where: Base-Base interactions energy: -646.698 where: short stacking energy: -266.401 Base-Backbone interact. energy: -1.893 local terms energy: -257.041275 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -70.496 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -894.526148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.526148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.526148 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -256.881 Base-Backbone interact. energy: 0.019 local terms energy: -263.372166 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -883.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.949817 (E_RNA) where: Base-Base interactions energy: -635.451 where: short stacking energy: -274.239 Base-Backbone interact. energy: -0.699 local terms energy: -247.799122 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -831.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.146616 (E_RNA) where: Base-Base interactions energy: -601.306 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.887 local terms energy: -228.953516 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -803.816387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.816387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.816387 (E_RNA) where: Base-Base interactions energy: -568.650 where: short stacking energy: -250.065 Base-Backbone interact. energy: -0.335 local terms energy: -234.831208 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -68.297 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -751.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.820308 (E_RNA) where: Base-Base interactions energy: -513.605 where: short stacking energy: -217.139 Base-Backbone interact. energy: -0.265 local terms energy: -237.949950 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -541.046848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046848 (E_RNA) where: Base-Base interactions energy: -334.804 where: short stacking energy: -147.527 Base-Backbone interact. energy: -1.803 local terms energy: -204.439226 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -31.238 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -561.415041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415041 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -156.418 Base-Backbone interact. energy: 1.225 local terms energy: -191.335961 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -350.980414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980414 (E_RNA) where: Base-Base interactions energy: -189.906 where: short stacking energy: -102.614 Base-Backbone interact. energy: -1.030 local terms energy: -160.044352 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -984.747503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.747503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.747503 (E_RNA) where: Base-Base interactions energy: -681.221 where: short stacking energy: -296.933 Base-Backbone interact. energy: -0.379 local terms energy: -303.147169 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -86.567 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -883.785846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.785846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.785846 (E_RNA) where: Base-Base interactions energy: -621.682 where: short stacking energy: -253.021 Base-Backbone interact. energy: -0.438 local terms energy: -261.665014 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -896.156727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.156727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.156727 (E_RNA) where: Base-Base interactions energy: -617.129 where: short stacking energy: -261.654 Base-Backbone interact. energy: -0.967 local terms energy: -278.060800 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -882.976227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.976227 (E_RNA) where: Base-Base interactions energy: -626.608 where: short stacking energy: -266.078 Base-Backbone interact. energy: -0.805 local terms energy: -255.563506 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -838.141305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.141305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.141305 (E_RNA) where: Base-Base interactions energy: -591.468 where: short stacking energy: -236.279 Base-Backbone interact. energy: -2.155 local terms energy: -244.518787 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -774.780994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.780994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.780994 (E_RNA) where: Base-Base interactions energy: -557.931 where: short stacking energy: -240.019 Base-Backbone interact. energy: -0.323 local terms energy: -216.527121 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -740.286230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.286230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.286230 (E_RNA) where: Base-Base interactions energy: -508.840 where: short stacking energy: -217.722 Base-Backbone interact. energy: -4.430 local terms energy: -227.016752 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -525.349103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349103 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -165.723 Base-Backbone interact. energy: 2.146 local terms energy: -180.820288 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -33.805 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -559.786501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786501 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -167.660 Base-Backbone interact. energy: -2.105 local terms energy: -181.813836 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -352.133609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.133609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133609 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -107.427 Base-Backbone interact. energy: -1.746 local terms energy: -146.378685 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1003.774390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.774390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.774390 (E_RNA) where: Base-Base interactions energy: -693.142 where: short stacking energy: -309.750 Base-Backbone interact. energy: 0.351 local terms energy: -310.982704 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -94.977 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -932.783845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.783845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.783845 (E_RNA) where: Base-Base interactions energy: -639.635 where: short stacking energy: -297.431 Base-Backbone interact. energy: -0.127 local terms energy: -293.021178 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -81.695 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -890.544186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.544186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.544186 (E_RNA) where: Base-Base interactions energy: -628.287 where: short stacking energy: -253.075 Base-Backbone interact. energy: -0.934 local terms energy: -261.323506 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -883.680544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.680544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.680544 (E_RNA) where: Base-Base interactions energy: -611.643 where: short stacking energy: -246.509 Base-Backbone interact. energy: -1.010 local terms energy: -271.028096 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -854.156628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.156628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.156628 (E_RNA) where: Base-Base interactions energy: -610.692 where: short stacking energy: -245.990 Base-Backbone interact. energy: 0.909 local terms energy: -244.373808 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -770.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.918250 (E_RNA) where: Base-Base interactions energy: -541.828 where: short stacking energy: -225.152 Base-Backbone interact. energy: -0.471 local terms energy: -228.619056 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -52.985 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: 233 Temperature: 1.200000 Total energy: -705.399230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.399230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.399230 (E_RNA) where: Base-Base interactions energy: -486.492 where: short stacking energy: -214.647 Base-Backbone interact. energy: -0.600 local terms energy: -218.306905 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -569.801624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801624 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -160.518 Base-Backbone interact. energy: -1.220 local terms energy: -197.940926 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -518.755969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755969 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -156.559 Base-Backbone interact. energy: 3.916 local terms energy: -181.977179 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -384.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.048322 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -98.549 Base-Backbone interact. energy: 3.543 local terms energy: -140.876421 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -976.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.248716 (E_RNA) where: Base-Base interactions energy: -688.116 where: short stacking energy: -290.949 Base-Backbone interact. energy: 1.021 local terms energy: -289.154058 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -89.421 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -924.203117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.203117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.203117 (E_RNA) where: Base-Base interactions energy: -653.717 where: short stacking energy: -280.284 Base-Backbone interact. energy: -0.025 local terms energy: -270.460532 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -894.294574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.294574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.294574 (E_RNA) where: Base-Base interactions energy: -626.132 where: short stacking energy: -253.975 Base-Backbone interact. energy: -2.593 local terms energy: -265.569200 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -880.639313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.639313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.639313 (E_RNA) where: Base-Base interactions energy: -619.362 where: short stacking energy: -256.889 Base-Backbone interact. energy: -0.608 local terms energy: -260.669200 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -803.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321774 (E_RNA) where: Base-Base interactions energy: -554.660 where: short stacking energy: -229.560 Base-Backbone interact. energy: -1.528 local terms energy: -247.133627 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -801.996116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.996116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.996116 (E_RNA) where: Base-Base interactions energy: -572.376 where: short stacking energy: -233.685 Base-Backbone interact. energy: 0.001 local terms energy: -229.621414 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -57.950 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -725.832985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.832985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.832985 (E_RNA) where: Base-Base interactions energy: -504.762 where: short stacking energy: -204.971 Base-Backbone interact. energy: 0.172 local terms energy: -221.243754 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -568.511917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.511917 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.107 local terms energy: -197.601671 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -526.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998813 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -155.544 Base-Backbone interact. energy: 1.619 local terms energy: -195.191687 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -421.668350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668350 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.040 local terms energy: -168.419607 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -975.550680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.550680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.550680 (E_RNA) where: Base-Base interactions energy: -677.693 where: short stacking energy: -291.674 Base-Backbone interact. energy: -0.636 local terms energy: -297.221875 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -86.581 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -900.431869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.431869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.431869 (E_RNA) where: Base-Base interactions energy: -629.889 where: short stacking energy: -274.703 Base-Backbone interact. energy: -1.629 local terms energy: -268.914139 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -69.188 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -908.080962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.080962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.080962 (E_RNA) where: Base-Base interactions energy: -647.547 where: short stacking energy: -280.228 Base-Backbone interact. energy: 1.219 local terms energy: -261.752734 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -65.263 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -881.424036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.424036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.424036 (E_RNA) where: Base-Base interactions energy: -632.450 where: short stacking energy: -260.202 Base-Backbone interact. energy: -0.840 local terms energy: -248.134130 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -793.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197157 (E_RNA) where: Base-Base interactions energy: -557.450 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.550 local terms energy: -235.196833 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -830.092636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.092636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.092636 (E_RNA) where: Base-Base interactions energy: -585.691 where: short stacking energy: -232.584 Base-Backbone interact. energy: 2.426 local terms energy: -246.827922 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -684.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.295957 (E_RNA) where: Base-Base interactions energy: -474.401 where: short stacking energy: -204.332 Base-Backbone interact. energy: -0.671 local terms energy: -209.224855 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -570.568464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568464 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -170.630 Base-Backbone interact. energy: 1.549 local terms energy: -191.498454 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -541.621728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621728 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -160.707 Base-Backbone interact. energy: 2.903 local terms energy: -195.345037 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -37.815 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -460.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260822 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.522 local terms energy: -186.547701 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -979.908718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.908718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.908718 (E_RNA) where: Base-Base interactions energy: -685.310 where: short stacking energy: -291.879 Base-Backbone interact. energy: -0.685 local terms energy: -293.913080 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -906.192213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.192213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.192213 (E_RNA) where: Base-Base interactions energy: -632.270 where: short stacking energy: -267.975 Base-Backbone interact. energy: -2.358 local terms energy: -271.564041 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -70.162 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -889.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.050454 (E_RNA) where: Base-Base interactions energy: -635.892 where: short stacking energy: -267.436 Base-Backbone interact. energy: -0.744 local terms energy: -252.414606 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -872.806973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.806973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.806973 (E_RNA) where: Base-Base interactions energy: -608.647 where: short stacking energy: -244.064 Base-Backbone interact. energy: -0.344 local terms energy: -263.815431 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -67.254 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -818.761743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.761743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.761743 (E_RNA) where: Base-Base interactions energy: -583.242 where: short stacking energy: -239.792 Base-Backbone interact. energy: -0.483 local terms energy: -235.037508 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -781.464009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.464009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.464009 (E_RNA) where: Base-Base interactions energy: -536.911 where: short stacking energy: -234.825 Base-Backbone interact. energy: -1.469 local terms energy: -243.083360 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -68.705 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: 236 Temperature: 1.200000 Total energy: -669.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.429593 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -203.376 Base-Backbone interact. energy: -0.011 local terms energy: -210.945255 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -640.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.329118 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -185.325 Base-Backbone interact. energy: 1.217 local terms energy: -204.659490 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -533.608991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608991 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -160.100 Base-Backbone interact. energy: -1.800 local terms energy: -196.322509 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -33.359 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -414.645095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.645095 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -124.209 Base-Backbone interact. energy: 1.469 local terms energy: -173.814776 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -23.915 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -980.619722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.619722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.619722 (E_RNA) where: Base-Base interactions energy: -687.520 where: short stacking energy: -300.408 Base-Backbone interact. energy: -1.205 local terms energy: -291.894169 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -928.508301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.508301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.508301 (E_RNA) where: Base-Base interactions energy: -653.111 where: short stacking energy: -281.054 Base-Backbone interact. energy: 0.389 local terms energy: -275.785944 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -75.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -904.541217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.541217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.541217 (E_RNA) where: Base-Base interactions energy: -620.553 where: short stacking energy: -272.875 Base-Backbone interact. energy: -1.591 local terms energy: -282.397225 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -845.302658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.302658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.302658 (E_RNA) where: Base-Base interactions energy: -587.640 where: short stacking energy: -249.743 Base-Backbone interact. energy: -0.713 local terms energy: -256.949851 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -65.553 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -815.848279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.848279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.848279 (E_RNA) where: Base-Base interactions energy: -589.141 where: short stacking energy: -251.288 Base-Backbone interact. energy: 0.954 local terms energy: -227.661860 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -53.482 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -741.064272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.064272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.064272 (E_RNA) where: Base-Base interactions energy: -533.036 where: short stacking energy: -229.262 Base-Backbone interact. energy: 1.891 local terms energy: -209.919656 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -53.831 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -688.431952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.431952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.431952 (E_RNA) where: Base-Base interactions energy: -478.299 where: short stacking energy: -204.704 Base-Backbone interact. energy: -1.380 local terms energy: -208.753382 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -590.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985482 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -199.228 Base-Backbone interact. energy: -1.153 local terms energy: -195.802476 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -572.479872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479872 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -176.722 Base-Backbone interact. energy: 3.784 local terms energy: -183.763272 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -31.086 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -419.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.303054 (E_RNA) where: Base-Base interactions energy: -226.588 where: short stacking energy: -117.457 Base-Backbone interact. energy: 0.011 local terms energy: -192.725926 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -981.077008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.077008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.077008 (E_RNA) where: Base-Base interactions energy: -683.843 where: short stacking energy: -301.215 Base-Backbone interact. energy: -1.274 local terms energy: -295.960347 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -95.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -915.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.727975 (E_RNA) where: Base-Base interactions energy: -642.063 where: short stacking energy: -280.561 Base-Backbone interact. energy: -0.967 local terms energy: -272.698387 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -878.059503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.059503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.059503 (E_RNA) where: Base-Base interactions energy: -617.295 where: short stacking energy: -264.606 Base-Backbone interact. energy: -1.541 local terms energy: -259.222679 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -874.253337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.253337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.253337 (E_RNA) where: Base-Base interactions energy: -620.804 where: short stacking energy: -265.638 Base-Backbone interact. energy: -2.428 local terms energy: -251.021776 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -832.834169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.834169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.834169 (E_RNA) where: Base-Base interactions energy: -584.492 where: short stacking energy: -234.661 Base-Backbone interact. energy: -1.856 local terms energy: -246.485994 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -743.471229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.471229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.471229 (E_RNA) where: Base-Base interactions energy: -516.203 where: short stacking energy: -215.429 Base-Backbone interact. energy: -1.489 local terms energy: -225.779599 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -54.940 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -688.547558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.547558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.547558 (E_RNA) where: Base-Base interactions energy: -461.960 where: short stacking energy: -199.710 Base-Backbone interact. energy: 1.219 local terms energy: -227.807052 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -626.102893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.102893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.102893 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -193.837 Base-Backbone interact. energy: -0.406 local terms energy: -214.052854 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -569.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547482 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -166.146 Base-Backbone interact. energy: -1.798 local terms energy: -192.643881 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -419.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.387145 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -123.670 Base-Backbone interact. energy: 1.221 local terms energy: -170.823697 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -32.711 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -970.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.648721 (E_RNA) where: Base-Base interactions energy: -682.488 where: short stacking energy: -283.724 Base-Backbone interact. energy: -2.562 local terms energy: -285.598726 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -926.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.348321 (E_RNA) where: Base-Base interactions energy: -653.994 where: short stacking energy: -283.114 Base-Backbone interact. energy: -0.870 local terms energy: -271.484266 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -75.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -875.365985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.365985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.365985 (E_RNA) where: Base-Base interactions energy: -621.618 where: short stacking energy: -272.839 Base-Backbone interact. energy: -0.771 local terms energy: -252.977039 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -873.271580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.271580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.271580 (E_RNA) where: Base-Base interactions energy: -620.056 where: short stacking energy: -272.079 Base-Backbone interact. energy: -0.730 local terms energy: -252.485560 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -76.677 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -810.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.581402 (E_RNA) where: Base-Base interactions energy: -580.162 where: short stacking energy: -239.816 Base-Backbone interact. energy: -0.481 local terms energy: -229.938154 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -795.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.698411 (E_RNA) where: Base-Base interactions energy: -558.310 where: short stacking energy: -238.887 Base-Backbone interact. energy: -0.958 local terms energy: -236.430954 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -706.225419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.225419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.225419 (E_RNA) where: Base-Base interactions energy: -476.195 where: short stacking energy: -212.884 Base-Backbone interact. energy: -0.391 local terms energy: -229.639168 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -584.280068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.280068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280068 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.600 local terms energy: -207.262285 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -34.966 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -598.081922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081922 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -173.857 Base-Backbone interact. energy: 2.779 local terms energy: -210.337459 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -42.348 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -453.485854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.485854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.485854 (E_RNA) where: Base-Base interactions energy: -309.690 where: short stacking energy: -126.839 Base-Backbone interact. energy: 0.240 local terms energy: -144.036011 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -973.101016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.101016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.101016 (E_RNA) where: Base-Base interactions energy: -685.388 where: short stacking energy: -300.015 Base-Backbone interact. energy: -1.413 local terms energy: -286.299772 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -92.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -933.312430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.312430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.312430 (E_RNA) where: Base-Base interactions energy: -654.377 where: short stacking energy: -278.111 Base-Backbone interact. energy: -1.033 local terms energy: -277.902593 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -80.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -882.641799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.641799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.641799 (E_RNA) where: Base-Base interactions energy: -631.469 where: short stacking energy: -261.028 Base-Backbone interact. energy: -0.533 local terms energy: -250.640564 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -68.025 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -881.466855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.466855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.466855 (E_RNA) where: Base-Base interactions energy: -622.886 where: short stacking energy: -271.896 Base-Backbone interact. energy: -1.201 local terms energy: -257.379868 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -74.064 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: 240 Temperature: 1.100000 Total energy: -791.347024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.347024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.347024 (E_RNA) where: Base-Base interactions energy: -565.016 where: short stacking energy: -243.100 Base-Backbone interact. energy: -1.212 local terms energy: -225.119175 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -785.061344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.061344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.061344 (E_RNA) where: Base-Base interactions energy: -528.639 where: short stacking energy: -229.342 Base-Backbone interact. energy: -0.965 local terms energy: -255.457045 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -693.460812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.460812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.460812 (E_RNA) where: Base-Base interactions energy: -465.778 where: short stacking energy: -216.356 Base-Backbone interact. energy: -0.953 local terms energy: -226.730039 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -58.019 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -566.607047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.607047 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -168.065 Base-Backbone interact. energy: -2.319 local terms energy: -198.690083 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -620.515399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.515399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.515399 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -196.973 Base-Backbone interact. energy: 1.207 local terms energy: -216.774268 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -425.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120816 (E_RNA) where: Base-Base interactions energy: -255.851 where: short stacking energy: -142.257 Base-Backbone interact. energy: 0.141 local terms energy: -169.411032 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -986.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.938530 (E_RNA) where: Base-Base interactions energy: -693.504 where: short stacking energy: -308.098 Base-Backbone interact. energy: 0.573 local terms energy: -294.007834 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -83.055 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -920.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.816257 (E_RNA) where: Base-Base interactions energy: -651.279 where: short stacking energy: -286.402 Base-Backbone interact. energy: -1.292 local terms energy: -268.245119 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -81.588 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: 241 Temperature: 1.000000 Total energy: -876.050367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.050367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.050367 (E_RNA) where: Base-Base interactions energy: -628.598 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.263 local terms energy: -247.189554 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -65.989 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -802.532719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.532719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.532719 (E_RNA) where: Base-Base interactions energy: -561.977 where: short stacking energy: -242.639 Base-Backbone interact. energy: -1.049 local terms energy: -239.506443 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -58.493 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -841.197142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.197142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.197142 (E_RNA) where: Base-Base interactions energy: -587.119 where: short stacking energy: -262.346 Base-Backbone interact. energy: -0.702 local terms energy: -253.376961 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -757.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.016038 (E_RNA) where: Base-Base interactions energy: -520.233 where: short stacking energy: -209.305 Base-Backbone interact. energy: -0.853 local terms energy: -235.930725 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -696.048072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.048072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.048072 (E_RNA) where: Base-Base interactions energy: -474.584 where: short stacking energy: -195.166 Base-Backbone interact. energy: -1.309 local terms energy: -220.155367 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -48.193 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -628.579655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.579655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.579655 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -190.714 Base-Backbone interact. energy: -1.058 local terms energy: -212.051160 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -48.036 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -521.612367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612367 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -150.717 Base-Backbone interact. energy: -1.501 local terms energy: -189.346990 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -407.865593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.865593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.865593 (E_RNA) where: Base-Base interactions energy: -230.455 where: short stacking energy: -113.525 Base-Backbone interact. energy: 0.014 local terms energy: -177.424169 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -980.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.547171 (E_RNA) where: Base-Base interactions energy: -697.048 where: short stacking energy: -309.634 Base-Backbone interact. energy: 0.223 local terms energy: -283.722240 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -915.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.818888 (E_RNA) where: Base-Base interactions energy: -642.367 where: short stacking energy: -275.121 Base-Backbone interact. energy: -0.546 local terms energy: -272.906358 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -901.107713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.107713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.107713 (E_RNA) where: Base-Base interactions energy: -640.255 where: short stacking energy: -261.484 Base-Backbone interact. energy: 0.212 local terms energy: -261.064512 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -67.303 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -826.691348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.691348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.691348 (E_RNA) where: Base-Base interactions energy: -589.345 where: short stacking energy: -238.996 Base-Backbone interact. energy: -0.980 local terms energy: -236.366321 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -850.484751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.484751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.484751 (E_RNA) where: Base-Base interactions energy: -599.172 where: short stacking energy: -250.588 Base-Backbone interact. energy: 0.893 local terms energy: -252.204905 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -770.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.717573 (E_RNA) where: Base-Base interactions energy: -539.491 where: short stacking energy: -233.927 Base-Backbone interact. energy: 1.976 local terms energy: -233.203070 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -64.615 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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -660.115734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.115734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.115734 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -203.864 Base-Backbone interact. energy: -0.405 local terms energy: -215.263398 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -629.200054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.200054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.200054 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -195.916 Base-Backbone interact. energy: 0.627 local terms energy: -219.184870 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -455.602235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.602235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.602235 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -134.623 Base-Backbone interact. energy: 1.201 local terms energy: -166.043241 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -390.968936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968936 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -123.958 Base-Backbone interact. energy: -1.146 local terms energy: -152.507785 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -982.878249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.878249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.878249 (E_RNA) where: Base-Base interactions energy: -692.666 where: short stacking energy: -319.864 Base-Backbone interact. energy: -0.373 local terms energy: -289.839848 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -92.698 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -941.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.980910 (E_RNA) where: Base-Base interactions energy: -667.043 where: short stacking energy: -282.779 Base-Backbone interact. energy: -0.501 local terms energy: -274.437087 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -81.914 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -867.565360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.565360 (E_RNA) where: Base-Base interactions energy: -613.430 where: short stacking energy: -273.228 Base-Backbone interact. energy: 1.025 local terms energy: -255.160482 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -65.861 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -835.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.199264 (E_RNA) where: Base-Base interactions energy: -595.305 where: short stacking energy: -237.405 Base-Backbone interact. energy: -0.958 local terms energy: -238.936081 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -813.784954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.784954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.784954 (E_RNA) where: Base-Base interactions energy: -581.911 where: short stacking energy: -237.872 Base-Backbone interact. energy: 0.326 local terms energy: -232.200078 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -54.517 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -763.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.371826 (E_RNA) where: Base-Base interactions energy: -515.978 where: short stacking energy: -206.789 Base-Backbone interact. energy: -0.549 local terms energy: -246.844799 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -665.306230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.306230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.306230 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -212.065 Base-Backbone interact. energy: -0.760 local terms energy: -228.089697 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -49.452 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -637.138860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.138860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138860 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -184.441 Base-Backbone interact. energy: -1.268 local terms energy: -222.179321 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -455.532277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.532277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.532277 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -139.262 Base-Backbone interact. energy: 3.374 local terms energy: -192.133977 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -414.269938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.269938 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.851 local terms energy: -165.620882 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -15.439 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -982.236328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.236328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.236328 (E_RNA) where: Base-Base interactions energy: -679.868 where: short stacking energy: -301.831 Base-Backbone interact. energy: 0.042 local terms energy: -302.409891 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -87.575 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -916.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.440163 (E_RNA) where: Base-Base interactions energy: -643.335 where: short stacking energy: -270.785 Base-Backbone interact. energy: 0.193 local terms energy: -273.297543 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -881.762228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.762228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.762228 (E_RNA) where: Base-Base interactions energy: -609.624 where: short stacking energy: -257.356 Base-Backbone interact. energy: -2.003 local terms energy: -270.135325 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -67.058 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -876.747202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.747202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.747202 (E_RNA) where: Base-Base interactions energy: -620.869 where: short stacking energy: -255.471 Base-Backbone interact. energy: -0.545 local terms energy: -255.333218 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -808.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.827020 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -224.371 Base-Backbone interact. energy: -2.283 local terms energy: -244.241618 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -773.013828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.013828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.013828 (E_RNA) where: Base-Base interactions energy: -536.943 where: short stacking energy: -228.476 Base-Backbone interact. energy: -0.316 local terms energy: -235.754595 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -659.019994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.019994 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -212.744 Base-Backbone interact. energy: -0.987 local terms energy: -210.870055 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -615.821848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.821848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821848 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -189.804 Base-Backbone interact. energy: -0.244 local terms energy: -207.704597 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -492.790661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.790661 (E_RNA) where: Base-Base interactions energy: -316.969 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.493 local terms energy: -174.329055 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -26.768 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -431.543878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.543878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.543878 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.071 local terms energy: -169.563456 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -994.177313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.177313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.177313 (E_RNA) where: Base-Base interactions energy: -689.705 where: short stacking energy: -306.837 Base-Backbone interact. energy: -0.537 local terms energy: -303.934678 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -90.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -942.896794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.896794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.896794 (E_RNA) where: Base-Base interactions energy: -662.852 where: short stacking energy: -287.217 Base-Backbone interact. energy: -0.902 local terms energy: -279.142775 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -894.936164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.936164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.936164 (E_RNA) where: Base-Base interactions energy: -629.148 where: short stacking energy: -243.177 Base-Backbone interact. energy: -2.252 local terms energy: -263.536261 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -851.422492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.422492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.422492 (E_RNA) where: Base-Base interactions energy: -585.187 where: short stacking energy: -243.128 Base-Backbone interact. energy: -0.393 local terms energy: -265.841613 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -818.344950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.344950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.344950 (E_RNA) where: Base-Base interactions energy: -579.596 where: short stacking energy: -239.673 Base-Backbone interact. energy: -1.389 local terms energy: -237.359068 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -54.645 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -766.603299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.603299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.603299 (E_RNA) where: Base-Base interactions energy: -527.812 where: short stacking energy: -212.690 Base-Backbone interact. energy: -1.408 local terms energy: -237.382342 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -700.832297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.832297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.832297 (E_RNA) where: Base-Base interactions energy: -486.498 where: short stacking energy: -207.649 Base-Backbone interact. energy: -0.016 local terms energy: -214.318052 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -580.740824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740824 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.443 local terms energy: -208.031804 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -480.005026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.005026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005026 (E_RNA) where: Base-Base interactions energy: -293.614 where: short stacking energy: -134.539 Base-Backbone interact. energy: -2.561 local terms energy: -183.830522 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -428.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.177028 (E_RNA) where: Base-Base interactions energy: -262.689 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.820 local terms energy: -164.668156 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -16.217 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: 246 Temperature: 0.900000 Total energy: -985.369001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.369001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.369001 (E_RNA) where: Base-Base interactions energy: -688.719 where: short stacking energy: -313.854 Base-Backbone interact. energy: -0.381 local terms energy: -296.268318 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -89.066 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -944.197832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.197832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.197832 (E_RNA) where: Base-Base interactions energy: -661.365 where: short stacking energy: -286.587 Base-Backbone interact. energy: -1.303 local terms energy: -281.530282 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -82.684 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -891.933095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.933095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.933095 (E_RNA) where: Base-Base interactions energy: -623.739 where: short stacking energy: -247.581 Base-Backbone interact. energy: -4.278 local terms energy: -263.916398 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -849.915963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.915963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.915963 (E_RNA) where: Base-Base interactions energy: -598.140 where: short stacking energy: -251.837 Base-Backbone interact. energy: -1.998 local terms energy: -249.778732 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -790.738793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.738793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.738793 (E_RNA) where: Base-Base interactions energy: -554.112 where: short stacking energy: -224.447 Base-Backbone interact. energy: -3.370 local terms energy: -233.256867 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -58.045 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -755.296035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.296035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.296035 (E_RNA) where: Base-Base interactions energy: -529.392 where: short stacking energy: -207.096 Base-Backbone interact. energy: -0.453 local terms energy: -225.450782 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -48.199 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -683.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.688213 (E_RNA) where: Base-Base interactions energy: -451.453 where: short stacking energy: -215.294 Base-Backbone interact. energy: -1.574 local terms energy: -230.660713 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -53.845 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -608.086114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086114 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -163.811 Base-Backbone interact. energy: 0.072 local terms energy: -216.619198 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -445.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249724 (E_RNA) where: Base-Base interactions energy: -279.303 where: short stacking energy: -145.681 Base-Backbone interact. energy: 1.636 local terms energy: -167.583269 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -12.094 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -410.925297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.925297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.925297 (E_RNA) where: Base-Base interactions energy: -252.793 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.703 local terms energy: -157.430059 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -987.015019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.015019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.015019 (E_RNA) where: Base-Base interactions energy: -689.711 where: short stacking energy: -306.684 Base-Backbone interact. energy: -0.527 local terms energy: -296.777048 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -952.194214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.194214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.194214 (E_RNA) where: Base-Base interactions energy: -667.823 where: short stacking energy: -286.261 Base-Backbone interact. energy: -0.515 local terms energy: -283.856001 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -891.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.830795 (E_RNA) where: Base-Base interactions energy: -627.294 where: short stacking energy: -265.230 Base-Backbone interact. energy: -2.635 local terms energy: -261.901763 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -854.004093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.004093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.004093 (E_RNA) where: Base-Base interactions energy: -605.794 where: short stacking energy: -251.215 Base-Backbone interact. energy: -0.127 local terms energy: -248.083860 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -786.469552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.469552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.469552 (E_RNA) where: Base-Base interactions energy: -547.612 where: short stacking energy: -226.927 Base-Backbone interact. energy: -1.637 local terms energy: -237.220724 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -714.870900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.870900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.870900 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -202.192 Base-Backbone interact. energy: -1.011 local terms energy: -229.157983 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -50.359 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -762.579080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.579080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.579080 (E_RNA) where: Base-Base interactions energy: -527.595 where: short stacking energy: -209.415 Base-Backbone interact. energy: -1.459 local terms energy: -233.524816 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -59.395 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: 247 Temperature: 1.250000 Total energy: -600.350568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350568 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.677 local terms energy: -216.331311 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -429.740583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.740583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.740583 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -134.669 Base-Backbone interact. energy: 1.949 local terms energy: -178.158339 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -18.194 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -358.540441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540441 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -140.163 Base-Backbone interact. energy: 2.457 local terms energy: -163.361753 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -21.934 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -969.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.342088 (E_RNA) where: Base-Base interactions energy: -666.354 where: short stacking energy: -297.866 Base-Backbone interact. energy: -0.890 local terms energy: -302.098116 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -90.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -954.004328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.004328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.004328 (E_RNA) where: Base-Base interactions energy: -672.655 where: short stacking energy: -288.685 Base-Backbone interact. energy: -0.644 local terms energy: -280.705813 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -888.041575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.041575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.041575 (E_RNA) where: Base-Base interactions energy: -640.661 where: short stacking energy: -265.066 Base-Backbone interact. energy: 0.236 local terms energy: -247.616832 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -837.654503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.654503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.654503 (E_RNA) where: Base-Base interactions energy: -587.095 where: short stacking energy: -246.999 Base-Backbone interact. energy: 0.218 local terms energy: -250.777405 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -804.989353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.989353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.989353 (E_RNA) where: Base-Base interactions energy: -580.320 where: short stacking energy: -230.380 Base-Backbone interact. energy: -1.303 local terms energy: -223.366788 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -691.488442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.488442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.488442 (E_RNA) where: Base-Base interactions energy: -458.619 where: short stacking energy: -203.246 Base-Backbone interact. energy: -1.165 local terms energy: -231.704833 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -42.409 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -781.561848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.561848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.561848 (E_RNA) where: Base-Base interactions energy: -554.680 where: short stacking energy: -238.520 Base-Backbone interact. energy: -0.288 local terms energy: -226.594712 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -586.171934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171934 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -175.469 Base-Backbone interact. energy: -1.689 local terms energy: -213.853833 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -38.295 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -444.681000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.681000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.681000 (E_RNA) where: Base-Base interactions energy: -250.207 where: short stacking energy: -138.154 Base-Backbone interact. energy: -1.174 local terms energy: -193.299754 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -425.192888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.192888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192888 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.635 local terms energy: -179.701901 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -978.229334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.229334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.229334 (E_RNA) where: Base-Base interactions energy: -680.251 where: short stacking energy: -310.375 Base-Backbone interact. energy: -1.220 local terms energy: -296.758432 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -915.855608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.855608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.855608 (E_RNA) where: Base-Base interactions energy: -635.625 where: short stacking energy: -279.455 Base-Backbone interact. energy: 0.237 local terms energy: -280.466974 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -76.009 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -893.427664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.427664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.427664 (E_RNA) where: Base-Base interactions energy: -631.012 where: short stacking energy: -260.202 Base-Backbone interact. energy: -2.455 local terms energy: -259.960789 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -835.594401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.594401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.594401 (E_RNA) where: Base-Base interactions energy: -593.486 where: short stacking energy: -239.749 Base-Backbone interact. energy: -1.150 local terms energy: -240.958874 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -800.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.876310 (E_RNA) where: Base-Base interactions energy: -562.814 where: short stacking energy: -238.508 Base-Backbone interact. energy: -0.002 local terms energy: -238.060119 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -758.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.005571 (E_RNA) where: Base-Base interactions energy: -522.647 where: short stacking energy: -243.636 Base-Backbone interact. energy: -0.401 local terms energy: -234.957355 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -668.239840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.239840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.239840 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -188.316 Base-Backbone interact. energy: -1.639 local terms energy: -225.809698 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -583.437664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437664 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -174.540 Base-Backbone interact. energy: 0.730 local terms energy: -191.495639 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -446.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779662 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -134.664 Base-Backbone interact. energy: -1.673 local terms energy: -191.459987 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -434.989630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.989630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.989630 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -127.447 Base-Backbone interact. energy: 2.711 local terms energy: -169.612209 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -980.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.138512 (E_RNA) where: Base-Base interactions energy: -688.297 where: short stacking energy: -306.329 Base-Backbone interact. energy: 0.012 local terms energy: -291.853345 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -91.358 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: 250 Temperature: 0.950000 Total energy: -941.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.163917 (E_RNA) where: Base-Base interactions energy: -661.535 where: short stacking energy: -273.153 Base-Backbone interact. energy: -0.933 local terms energy: -278.695538 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -884.021171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.021171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.021171 (E_RNA) where: Base-Base interactions energy: -629.837 where: short stacking energy: -263.927 Base-Backbone interact. energy: -0.597 local terms energy: -253.588037 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -66.824 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -856.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.156498 (E_RNA) where: Base-Base interactions energy: -614.171 where: short stacking energy: -237.183 Base-Backbone interact. energy: 0.661 local terms energy: -242.646682 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -59.359 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -816.023229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.023229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.023229 (E_RNA) where: Base-Base interactions energy: -586.895 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.751 local terms energy: -228.377691 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -772.983364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.983364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.983364 (E_RNA) where: Base-Base interactions energy: -535.908 where: short stacking energy: -238.064 Base-Backbone interact. energy: -1.726 local terms energy: -235.348824 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -683.489836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.489836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.489836 (E_RNA) where: Base-Base interactions energy: -458.553 where: short stacking energy: -191.154 Base-Backbone interact. energy: -1.457 local terms energy: -223.480549 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -593.237181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237181 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -170.811 Base-Backbone interact. energy: 0.606 local terms energy: -190.895940 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -32.562 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -444.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.875158 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.799 local terms energy: -189.234510 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -437.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750175 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -127.301 Base-Backbone interact. energy: -1.315 local terms energy: -178.037782 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -972.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.056061 (E_RNA) where: Base-Base interactions energy: -662.051 where: short stacking energy: -313.087 Base-Backbone interact. energy: -1.088 local terms energy: -308.917655 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -92.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -949.822287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.822287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.822287 (E_RNA) where: Base-Base interactions energy: -660.480 where: short stacking energy: -279.186 Base-Backbone interact. energy: 0.414 local terms energy: -289.755918 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -79.239 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -897.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.092075 (E_RNA) where: Base-Base interactions energy: -631.399 where: short stacking energy: -267.029 Base-Backbone interact. energy: -1.518 local terms energy: -264.175488 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -869.443384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.443384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.443384 (E_RNA) where: Base-Base interactions energy: -613.861 where: short stacking energy: -256.640 Base-Backbone interact. energy: -0.259 local terms energy: -255.323214 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -834.207581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.207581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.207581 (E_RNA) where: Base-Base interactions energy: -601.810 where: short stacking energy: -255.048 Base-Backbone interact. energy: -1.531 local terms energy: -230.866692 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -788.761393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.761393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.761393 (E_RNA) where: Base-Base interactions energy: -543.925 where: short stacking energy: -231.905 Base-Backbone interact. energy: 1.696 local terms energy: -246.531956 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -671.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.448619 (E_RNA) where: Base-Base interactions energy: -462.447 where: short stacking energy: -206.054 Base-Backbone interact. energy: -0.803 local terms energy: -208.198518 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -595.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734017 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.493 local terms energy: -202.331729 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -43.266 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: 251 Temperature: 1.300000 Total energy: -476.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.470570 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -146.181 Base-Backbone interact. energy: 0.537 local terms energy: -203.959783 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -409.697636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.697636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.697636 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -122.030 Base-Backbone interact. energy: 1.339 local terms energy: -184.222301 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -17.915 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -968.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.293850 (E_RNA) where: Base-Base interactions energy: -664.995 where: short stacking energy: -302.715 Base-Backbone interact. energy: -2.291 local terms energy: -301.007741 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -85.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -949.146903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.146903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.146903 (E_RNA) where: Base-Base interactions energy: -661.310 where: short stacking energy: -296.334 Base-Backbone interact. energy: -0.895 local terms energy: -286.941936 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -85.295 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -903.278796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.278796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.278796 (E_RNA) where: Base-Base interactions energy: -628.139 where: short stacking energy: -258.227 Base-Backbone interact. energy: -3.428 local terms energy: -271.711891 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -871.716826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.716826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.716826 (E_RNA) where: Base-Base interactions energy: -620.216 where: short stacking energy: -254.931 Base-Backbone interact. energy: 2.717 local terms energy: -254.217313 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -851.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.905204 (E_RNA) where: Base-Base interactions energy: -603.310 where: short stacking energy: -249.381 Base-Backbone interact. energy: -1.842 local terms energy: -246.753770 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -783.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.005476 (E_RNA) where: Base-Base interactions energy: -550.317 where: short stacking energy: -235.317 Base-Backbone interact. energy: -0.769 local terms energy: -231.919090 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -55.836 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -663.816666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.816666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.816666 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.729 local terms energy: -224.124165 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -606.628974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628974 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -194.834 Base-Backbone interact. energy: -0.454 local terms energy: -194.730849 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -433.961110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.961110 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.311 local terms energy: -175.058165 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -412.061519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.061519 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.520 local terms energy: -165.074594 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -22.094 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -973.964480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.964480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.964480 (E_RNA) where: Base-Base interactions energy: -678.086 where: short stacking energy: -313.525 Base-Backbone interact. energy: -1.203 local terms energy: -294.676004 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -90.190 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -940.629400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.629400 (E_RNA) where: Base-Base interactions energy: -657.365 where: short stacking energy: -288.397 Base-Backbone interact. energy: -0.240 local terms energy: -283.023816 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -82.754 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -917.451749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.451749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.451749 (E_RNA) where: Base-Base interactions energy: -649.648 where: short stacking energy: -257.042 Base-Backbone interact. energy: -1.183 local terms energy: -266.620764 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -854.683562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.683562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.683562 (E_RNA) where: Base-Base interactions energy: -605.160 where: short stacking energy: -240.284 Base-Backbone interact. energy: -0.474 local terms energy: -249.049639 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -825.956930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.956930 (E_RNA) where: Base-Base interactions energy: -576.827 where: short stacking energy: -236.221 Base-Backbone interact. energy: -1.633 local terms energy: -247.496545 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -782.293516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.293516 (E_RNA) where: Base-Base interactions energy: -535.119 where: short stacking energy: -233.045 Base-Backbone interact. energy: 2.828 local terms energy: -250.002495 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -684.340690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.340690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.340690 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -187.207 Base-Backbone interact. energy: -2.376 local terms energy: -241.889011 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -603.392952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392952 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -172.891 Base-Backbone interact. energy: -1.414 local terms energy: -203.326269 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -419.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.354564 (E_RNA) where: Base-Base interactions energy: -248.638 where: short stacking energy: -132.436 Base-Backbone interact. energy: 1.769 local terms energy: -172.485283 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -18.202 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -408.732068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.732068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.732068 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.738 local terms energy: -182.477346 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -15.179 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -988.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.352113 (E_RNA) where: Base-Base interactions energy: -691.993 where: short stacking energy: -308.393 Base-Backbone interact. energy: -0.948 local terms energy: -295.411519 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -90.202 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -950.934859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.934859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.934859 (E_RNA) where: Base-Base interactions energy: -675.294 where: short stacking energy: -283.539 Base-Backbone interact. energy: 0.430 local terms energy: -276.071159 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -84.435 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -905.121716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.121716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.121716 (E_RNA) where: Base-Base interactions energy: -648.580 where: short stacking energy: -271.131 Base-Backbone interact. energy: -2.551 local terms energy: -253.990311 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -65.405 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -857.259867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.259867 (E_RNA) where: Base-Base interactions energy: -591.404 where: short stacking energy: -246.152 Base-Backbone interact. energy: -1.684 local terms energy: -264.172083 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -836.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.580401 (E_RNA) where: Base-Base interactions energy: -609.297 where: short stacking energy: -257.133 Base-Backbone interact. energy: -0.807 local terms energy: -226.475813 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -787.357991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.357991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.357991 (E_RNA) where: Base-Base interactions energy: -534.226 where: short stacking energy: -237.963 Base-Backbone interact. energy: 0.480 local terms energy: -253.612080 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -664.719537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.719537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.719537 (E_RNA) where: Base-Base interactions energy: -461.390 where: short stacking energy: -195.520 Base-Backbone interact. energy: 2.298 local terms energy: -205.627516 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -582.050877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050877 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -172.692 Base-Backbone interact. energy: 1.420 local terms energy: -201.165520 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -38.109 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -418.096781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.096781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.096781 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.164 local terms energy: -174.518927 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -8.506 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -389.641916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641916 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -101.095 Base-Backbone interact. energy: -2.055 local terms energy: -168.828719 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -26.671 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -982.957886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.957886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.957886 (E_RNA) where: Base-Base interactions energy: -677.442 where: short stacking energy: -304.496 Base-Backbone interact. energy: -1.701 local terms energy: -303.815441 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -922.382912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.382912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.382912 (E_RNA) where: Base-Base interactions energy: -642.107 where: short stacking energy: -279.363 Base-Backbone interact. energy: -0.391 local terms energy: -279.884270 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -73.120 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -927.660297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.660297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.660297 (E_RNA) where: Base-Base interactions energy: -651.250 where: short stacking energy: -286.010 Base-Backbone interact. energy: -0.140 local terms energy: -276.270712 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -865.920653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.920653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.920653 (E_RNA) where: Base-Base interactions energy: -616.133 where: short stacking energy: -236.345 Base-Backbone interact. energy: -1.859 local terms energy: -247.928657 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -850.170064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.170064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.170064 (E_RNA) where: Base-Base interactions energy: -600.650 where: short stacking energy: -251.396 Base-Backbone interact. energy: -0.542 local terms energy: -248.978354 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -71.768 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -772.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.759687 (E_RNA) where: Base-Base interactions energy: -522.790 where: short stacking energy: -217.344 Base-Backbone interact. energy: 0.553 local terms energy: -250.522904 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -53.794 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -684.208353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.208353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.208353 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -196.107 Base-Backbone interact. energy: 1.535 local terms energy: -218.336278 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -51.193 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -566.090075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090075 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -177.567 Base-Backbone interact. energy: -1.115 local terms energy: -195.001024 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -467.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355419 (E_RNA) where: Base-Base interactions energy: -277.015 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.651 local terms energy: -189.689410 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -33.852 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -401.485739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.485739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.485739 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.310 local terms energy: -172.696240 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -12.110 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -981.879225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.879225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.879225 (E_RNA) where: Base-Base interactions energy: -687.379 where: short stacking energy: -297.776 Base-Backbone interact. energy: -1.295 local terms energy: -293.205649 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -89.465 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -929.379244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.379244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.379244 (E_RNA) where: Base-Base interactions energy: -652.918 where: short stacking energy: -267.168 Base-Backbone interact. energy: -0.747 local terms energy: -275.714248 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -72.314 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: 256 Temperature: 1.000000 Total energy: -913.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.916397 (E_RNA) where: Base-Base interactions energy: -637.765 where: short stacking energy: -261.161 Base-Backbone interact. energy: 0.508 local terms energy: -276.659463 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -832.827448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.827448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.827448 (E_RNA) where: Base-Base interactions energy: -598.275 where: short stacking energy: -237.206 Base-Backbone interact. energy: -1.181 local terms energy: -233.371284 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -818.207634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.207634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.207634 (E_RNA) where: Base-Base interactions energy: -564.578 where: short stacking energy: -249.206 Base-Backbone interact. energy: -1.309 local terms energy: -252.320221 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -802.400759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.400759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.400759 (E_RNA) where: Base-Base interactions energy: -567.586 where: short stacking energy: -228.244 Base-Backbone interact. energy: -2.342 local terms energy: -232.472949 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -66.172 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -696.071496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.071496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.071496 (E_RNA) where: Base-Base interactions energy: -453.487 where: short stacking energy: -185.562 Base-Backbone interact. energy: 0.089 local terms energy: -242.673777 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -566.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303112 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -161.941 Base-Backbone interact. energy: 2.035 local terms energy: -214.201842 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -40.968 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: 256 Temperature: 1.300000 Total energy: -452.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.392950 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -151.934 Base-Backbone interact. energy: 1.045 local terms energy: -177.936410 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -36.343 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -439.012413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.012413 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -133.432 Base-Backbone interact. energy: 0.320 local terms energy: -197.721272 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -974.793782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.793782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.793782 (E_RNA) where: Base-Base interactions energy: -683.131 where: short stacking energy: -292.434 Base-Backbone interact. energy: -0.483 local terms energy: -291.180360 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -924.775107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.775107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.775107 (E_RNA) where: Base-Base interactions energy: -651.474 where: short stacking energy: -266.067 Base-Backbone interact. energy: -0.858 local terms energy: -272.442251 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -936.426080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.426080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.426080 (E_RNA) where: Base-Base interactions energy: -659.184 where: short stacking energy: -271.013 Base-Backbone interact. energy: -1.244 local terms energy: -275.998207 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -73.875 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -854.450323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.450323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.450323 (E_RNA) where: Base-Base interactions energy: -593.733 where: short stacking energy: -246.705 Base-Backbone interact. energy: 1.167 local terms energy: -261.884945 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -790.174965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.174965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.174965 (E_RNA) where: Base-Base interactions energy: -542.776 where: short stacking energy: -240.275 Base-Backbone interact. energy: -1.308 local terms energy: -246.090664 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -69.984 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: 257 Temperature: 1.150000 Total energy: -811.719224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.719224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.719224 (E_RNA) where: Base-Base interactions energy: -558.116 where: short stacking energy: -235.591 Base-Backbone interact. energy: -1.830 local terms energy: -251.773887 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -66.406 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: 257 Temperature: 1.200000 Total energy: -696.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.180941 (E_RNA) where: Base-Base interactions energy: -478.495 where: short stacking energy: -191.897 Base-Backbone interact. energy: -0.881 local terms energy: -216.804795 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -557.558702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558702 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -170.288 Base-Backbone interact. energy: 2.607 local terms energy: -186.510264 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -414.753088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.753088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.753088 (E_RNA) where: Base-Base interactions energy: -253.447 where: short stacking energy: -140.344 Base-Backbone interact. energy: -1.357 local terms energy: -159.948882 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -20.441 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -443.685116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685116 (E_RNA) where: Base-Base interactions energy: -279.843 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.139 local terms energy: -163.703383 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -951.341226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.341226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.341226 (E_RNA) where: Base-Base interactions energy: -675.433 where: short stacking energy: -276.794 Base-Backbone interact. energy: -0.048 local terms energy: -275.860881 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -75.049 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -950.653480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.653480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.653480 (E_RNA) where: Base-Base interactions energy: -670.874 where: short stacking energy: -288.609 Base-Backbone interact. energy: -2.575 local terms energy: -277.204682 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -916.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.498883 (E_RNA) where: Base-Base interactions energy: -633.745 where: short stacking energy: -264.315 Base-Backbone interact. energy: -0.108 local terms energy: -282.646060 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -873.904856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.904856 (E_RNA) where: Base-Base interactions energy: -607.573 where: short stacking energy: -250.718 Base-Backbone interact. energy: 0.086 local terms energy: -266.418054 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -848.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.785660 (E_RNA) where: Base-Base interactions energy: -599.284 where: short stacking energy: -251.948 Base-Backbone interact. energy: -0.212 local terms energy: -249.289680 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -787.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.290992 (E_RNA) where: Base-Base interactions energy: -559.794 where: short stacking energy: -249.005 Base-Backbone interact. energy: -1.107 local terms energy: -226.390171 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -65.118 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -686.792595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.792595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.792595 (E_RNA) where: Base-Base interactions energy: -466.905 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.970 local terms energy: -218.918349 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -60.294 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -589.092656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092656 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -168.866 Base-Backbone interact. energy: 0.582 local terms energy: -206.235940 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -450.235568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235568 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -118.101 Base-Backbone interact. energy: -0.443 local terms energy: -192.769126 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -22.985 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -393.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029708 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.779 local terms energy: -165.298809 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -936.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.529443 (E_RNA) where: Base-Base interactions energy: -664.616 where: short stacking energy: -259.973 Base-Backbone interact. energy: -2.879 local terms energy: -269.034471 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -955.097093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.097093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.097093 (E_RNA) where: Base-Base interactions energy: -673.127 where: short stacking energy: -299.506 Base-Backbone interact. energy: -0.985 local terms energy: -280.984569 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -87.262 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -919.258249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.258249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.258249 (E_RNA) where: Base-Base interactions energy: -636.331 where: short stacking energy: -281.941 Base-Backbone interact. energy: 0.700 local terms energy: -283.627191 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -79.388 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -879.780433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.780433 (E_RNA) where: Base-Base interactions energy: -647.518 where: short stacking energy: -251.159 Base-Backbone interact. energy: -1.167 local terms energy: -231.096264 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -826.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.151745 (E_RNA) where: Base-Base interactions energy: -570.908 where: short stacking energy: -228.941 Base-Backbone interact. energy: -2.125 local terms energy: -253.118442 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -718.910493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.910493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.910493 (E_RNA) where: Base-Base interactions energy: -496.549 where: short stacking energy: -208.782 Base-Backbone interact. energy: -0.604 local terms energy: -221.757584 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -776.089914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.089914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.089914 (E_RNA) where: Base-Base interactions energy: -532.990 where: short stacking energy: -222.748 Base-Backbone interact. energy: -1.115 local terms energy: -241.984358 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -586.321232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321232 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.914 local terms energy: -201.473846 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -432.254693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.254693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.254693 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.650 local terms energy: -182.931363 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -411.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032260 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -128.306 Base-Backbone interact. energy: -0.620 local terms energy: -164.429028 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -16.900 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -939.911882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.911882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.911882 (E_RNA) where: Base-Base interactions energy: -670.995 where: short stacking energy: -276.838 Base-Backbone interact. energy: -0.255 local terms energy: -268.662434 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -952.612536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.612536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.612536 (E_RNA) where: Base-Base interactions energy: -666.492 where: short stacking energy: -298.989 Base-Backbone interact. energy: -0.984 local terms energy: -285.136739 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -907.158650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.158650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.158650 (E_RNA) where: Base-Base interactions energy: -644.605 where: short stacking energy: -256.512 Base-Backbone interact. energy: -0.834 local terms energy: -261.718822 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -906.391973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.391973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.391973 (E_RNA) where: Base-Base interactions energy: -621.894 where: short stacking energy: -265.147 Base-Backbone interact. energy: 0.214 local terms energy: -284.712130 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -76.041 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -822.732587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.732587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.732587 (E_RNA) where: Base-Base interactions energy: -583.161 where: short stacking energy: -249.011 Base-Backbone interact. energy: -1.049 local terms energy: -238.522406 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -70.971 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -738.747551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.747551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.747551 (E_RNA) where: Base-Base interactions energy: -511.865 where: short stacking energy: -221.240 Base-Backbone interact. energy: 0.312 local terms energy: -227.194701 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -750.943752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.943752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.943752 (E_RNA) where: Base-Base interactions energy: -520.674 where: short stacking energy: -227.037 Base-Backbone interact. energy: -0.227 local terms energy: -230.042729 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -58.182 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -590.426526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426526 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -166.854 Base-Backbone interact. energy: 0.437 local terms energy: -183.614789 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -470.881836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.881836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.881836 (E_RNA) where: Base-Base interactions energy: -289.746 where: short stacking energy: -148.923 Base-Backbone interact. energy: 1.403 local terms energy: -182.538255 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -23.348 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -398.372141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.372141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372141 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -129.477 Base-Backbone interact. energy: -1.817 local terms energy: -161.659299 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -941.626983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.626983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.626983 (E_RNA) where: Base-Base interactions energy: -661.184 where: short stacking energy: -271.474 Base-Backbone interact. energy: -0.427 local terms energy: -280.016268 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -70.453 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -959.513948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.513948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.513948 (E_RNA) where: Base-Base interactions energy: -670.206 where: short stacking energy: -296.591 Base-Backbone interact. energy: -1.289 local terms energy: -288.018381 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -896.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.541256 (E_RNA) where: Base-Base interactions energy: -631.126 where: short stacking energy: -257.661 Base-Backbone interact. energy: -0.938 local terms energy: -264.477734 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -73.500 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -895.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.256815 (E_RNA) where: Base-Base interactions energy: -636.379 where: short stacking energy: -265.054 Base-Backbone interact. energy: -2.409 local terms energy: -256.468319 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -834.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.655344 (E_RNA) where: Base-Base interactions energy: -602.848 where: short stacking energy: -232.807 Base-Backbone interact. energy: 1.007 local terms energy: -232.815061 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -65.460 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -770.339650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.339650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.339650 (E_RNA) where: Base-Base interactions energy: -543.230 where: short stacking energy: -239.451 Base-Backbone interact. energy: 3.733 local terms energy: -230.842339 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -705.011743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.011743 (E_RNA) where: Base-Base interactions energy: -482.580 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.299 local terms energy: -222.131980 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -609.773349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773349 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -177.182 Base-Backbone interact. energy: -1.047 local terms energy: -197.149522 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -41.434 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -423.180395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.180395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180395 (E_RNA) where: Base-Base interactions energy: -245.685 where: short stacking energy: -124.207 Base-Backbone interact. energy: 0.753 local terms energy: -178.248725 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -389.477801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477801 (E_RNA) where: Base-Base interactions energy: -227.849 where: short stacking energy: -117.200 Base-Backbone interact. energy: 3.278 local terms energy: -164.906684 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -932.952602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.952602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.952602 (E_RNA) where: Base-Base interactions energy: -665.251 where: short stacking energy: -274.717 Base-Backbone interact. energy: -0.384 local terms energy: -267.318309 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -955.001238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.001238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.001238 (E_RNA) where: Base-Base interactions energy: -662.748 where: short stacking energy: -298.880 Base-Backbone interact. energy: -0.016 local terms energy: -292.237039 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -91.307 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -901.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.091239 (E_RNA) where: Base-Base interactions energy: -646.945 where: short stacking energy: -262.556 Base-Backbone interact. energy: -0.977 local terms energy: -253.169002 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -72.725 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -895.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.288106 (E_RNA) where: Base-Base interactions energy: -630.798 where: short stacking energy: -279.164 Base-Backbone interact. energy: -0.254 local terms energy: -264.235611 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -80.110 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -801.637954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.637954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.637954 (E_RNA) where: Base-Base interactions energy: -548.707 where: short stacking energy: -228.879 Base-Backbone interact. energy: -1.344 local terms energy: -251.586673 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -791.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.434628 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -244.558 Base-Backbone interact. energy: 1.316 local terms energy: -229.530353 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -58.566 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -699.595626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.595626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.595626 (E_RNA) where: Base-Base interactions energy: -468.067 where: short stacking energy: -208.899 Base-Backbone interact. energy: -0.723 local terms energy: -230.805320 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -52.827 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -623.377830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.377830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.377830 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -193.061 Base-Backbone interact. energy: 4.958 local terms energy: -183.375542 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -472.370498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.370498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.370498 (E_RNA) where: Base-Base interactions energy: -281.791 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.012 local terms energy: -190.591095 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -18.273 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: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -422.710604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.710604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.710604 (E_RNA) where: Base-Base interactions energy: -234.340 where: short stacking energy: -102.734 Base-Backbone interact. energy: -2.301 local terms energy: -186.069608 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -936.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.408498 (E_RNA) where: Base-Base interactions energy: -663.035 where: short stacking energy: -268.723 Base-Backbone interact. energy: -0.110 local terms energy: -273.263891 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -964.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.419702 (E_RNA) where: Base-Base interactions energy: -674.600 where: short stacking energy: -303.709 Base-Backbone interact. energy: -0.388 local terms energy: -289.431761 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -87.836 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -890.651513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.651513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.651513 (E_RNA) where: Base-Base interactions energy: -634.935 where: short stacking energy: -260.378 Base-Backbone interact. energy: -1.989 local terms energy: -253.727413 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -879.107424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.107424 (E_RNA) where: Base-Base interactions energy: -620.073 where: short stacking energy: -264.640 Base-Backbone interact. energy: -0.711 local terms energy: -258.322638 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -799.714808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.714808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.714808 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -253.960 Base-Backbone interact. energy: -1.312 local terms energy: -256.845964 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -71.932 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -814.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.137783 (E_RNA) where: Base-Base interactions energy: -565.337 where: short stacking energy: -248.586 Base-Backbone interact. energy: -0.778 local terms energy: -248.022684 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -70.634 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -702.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.091723 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -205.020 Base-Backbone interact. energy: -0.580 local terms energy: -220.861647 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -55.503 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -627.283224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.283224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.283224 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -187.047 Base-Backbone interact. energy: -0.724 local terms energy: -190.622459 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -443.130062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.130062 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.407 local terms energy: -178.861628 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -30.226 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -427.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.835957 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.207 local terms energy: -170.277227 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -972.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.030734 (E_RNA) where: Base-Base interactions energy: -684.975 where: short stacking energy: -307.986 Base-Backbone interact. energy: -1.131 local terms energy: -285.924903 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -82.595 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -938.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.963927 (E_RNA) where: Base-Base interactions energy: -660.415 where: short stacking energy: -279.181 Base-Backbone interact. energy: -1.272 local terms energy: -277.276821 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -888.027518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.027518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.027518 (E_RNA) where: Base-Base interactions energy: -620.441 where: short stacking energy: -253.756 Base-Backbone interact. energy: -1.290 local terms energy: -266.296126 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -64.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -883.223932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.223932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.223932 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -258.059 Base-Backbone interact. energy: -0.821 local terms energy: -265.745719 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -72.162 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: 264 Temperature: 1.100000 Total energy: -853.237722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.237722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.237722 (E_RNA) where: Base-Base interactions energy: -597.226 where: short stacking energy: -252.008 Base-Backbone interact. energy: -0.614 local terms energy: -255.397808 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -815.755538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.755538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.755538 (E_RNA) where: Base-Base interactions energy: -572.428 where: short stacking energy: -243.389 Base-Backbone interact. energy: 0.415 local terms energy: -243.742685 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -687.616087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.616087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.616087 (E_RNA) where: Base-Base interactions energy: -465.180 where: short stacking energy: -215.517 Base-Backbone interact. energy: -0.550 local terms energy: -221.886602 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -593.668903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668903 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -183.780 Base-Backbone interact. energy: 1.005 local terms energy: -197.658209 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.675919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675919 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.447 local terms energy: -196.268811 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -30.659 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -424.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.876216 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.258 local terms energy: -180.685208 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -962.908773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.908773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.908773 (E_RNA) where: Base-Base interactions energy: -677.934 where: short stacking energy: -310.587 Base-Backbone interact. energy: -1.376 local terms energy: -283.599217 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -929.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.054133 (E_RNA) where: Base-Base interactions energy: -659.598 where: short stacking energy: -267.877 Base-Backbone interact. energy: -1.201 local terms energy: -268.254764 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -900.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.391831 (E_RNA) where: Base-Base interactions energy: -659.575 where: short stacking energy: -256.461 Base-Backbone interact. energy: -1.762 local terms energy: -239.055488 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -879.354710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.354710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.354710 (E_RNA) where: Base-Base interactions energy: -618.162 where: short stacking energy: -269.016 Base-Backbone interact. energy: -1.064 local terms energy: -260.129072 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -823.341470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.341470 (E_RNA) where: Base-Base interactions energy: -582.348 where: short stacking energy: -238.969 Base-Backbone interact. energy: -3.266 local terms energy: -237.727328 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -809.812764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.812764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.812764 (E_RNA) where: Base-Base interactions energy: -579.618 where: short stacking energy: -219.689 Base-Backbone interact. energy: -0.496 local terms energy: -229.698084 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -56.704 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -688.120997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.120997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.120997 (E_RNA) where: Base-Base interactions energy: -462.907 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.201 local terms energy: -225.012900 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -53.467 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -575.845699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845699 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -153.966 Base-Backbone interact. energy: -1.578 local terms energy: -172.323893 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -22.732 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -508.975178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.975178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975178 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -173.825 Base-Backbone interact. energy: 2.161 local terms energy: -154.876941 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -416.155433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.155433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.155433 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.471 local terms energy: -176.494837 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -19.112 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -941.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.837930 (E_RNA) where: Base-Base interactions energy: -654.581 where: short stacking energy: -279.478 Base-Backbone interact. energy: -0.788 local terms energy: -286.468686 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -75.055 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: 266 Temperature: 0.950000 Total energy: -955.772637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.772637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.772637 (E_RNA) where: Base-Base interactions energy: -655.306 where: short stacking energy: -286.869 Base-Backbone interact. energy: -2.476 local terms energy: -297.990709 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -84.041 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -917.204627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.204627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.204627 (E_RNA) where: Base-Base interactions energy: -655.769 where: short stacking energy: -279.620 Base-Backbone interact. energy: 0.350 local terms energy: -261.784889 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -75.319 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -900.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.164014 (E_RNA) where: Base-Base interactions energy: -633.552 where: short stacking energy: -270.023 Base-Backbone interact. energy: -2.022 local terms energy: -264.590079 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -75.935 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -836.773838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.773838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.773838 (E_RNA) where: Base-Base interactions energy: -585.320 where: short stacking energy: -246.865 Base-Backbone interact. energy: -1.677 local terms energy: -249.777046 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -808.397765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.397765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.397765 (E_RNA) where: Base-Base interactions energy: -576.782 where: short stacking energy: -231.842 Base-Backbone interact. energy: -0.317 local terms energy: -231.298582 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -700.198290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.198290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.198290 (E_RNA) where: Base-Base interactions energy: -473.365 where: short stacking energy: -194.046 Base-Backbone interact. energy: -0.101 local terms energy: -226.732321 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -632.230589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.230589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.230589 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -174.478 Base-Backbone interact. energy: 0.671 local terms energy: -212.170447 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -526.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824241 (E_RNA) where: Base-Base interactions energy: -351.257 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.670 local terms energy: -174.897511 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -440.536150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.536150 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.910 local terms energy: -184.096898 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -24.405 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -916.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.010084 (E_RNA) where: Base-Base interactions energy: -644.774 where: short stacking energy: -273.415 Base-Backbone interact. energy: -0.852 local terms energy: -270.384442 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -937.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.448129 (E_RNA) where: Base-Base interactions energy: -671.644 where: short stacking energy: -303.571 Base-Backbone interact. energy: -0.432 local terms energy: -265.372127 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -901.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.153287 (E_RNA) where: Base-Base interactions energy: -638.455 where: short stacking energy: -260.090 Base-Backbone interact. energy: -0.139 local terms energy: -262.559624 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -66.974 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -861.121741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.121741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.121741 (E_RNA) where: Base-Base interactions energy: -601.949 where: short stacking energy: -251.895 Base-Backbone interact. energy: -1.973 local terms energy: -257.200021 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -838.382424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.382424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.382424 (E_RNA) where: Base-Base interactions energy: -583.344 where: short stacking energy: -232.711 Base-Backbone interact. energy: -2.186 local terms energy: -252.852505 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -823.935994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.935994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.935994 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -255.058 Base-Backbone interact. energy: -0.236 local terms energy: -236.419986 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -686.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.215371 (E_RNA) where: Base-Base interactions energy: -482.469 where: short stacking energy: -197.194 Base-Backbone interact. energy: -1.069 local terms energy: -202.677548 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -636.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.991700 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -179.807 Base-Backbone interact. energy: 0.323 local terms energy: -199.696004 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -514.599105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599105 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -136.080 Base-Backbone interact. energy: 1.346 local terms energy: -188.687070 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -420.540426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.540426 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.354 local terms energy: -169.570534 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -965.061703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.061703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.061703 (E_RNA) where: Base-Base interactions energy: -674.160 where: short stacking energy: -289.207 Base-Backbone interact. energy: -0.520 local terms energy: -290.382136 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -928.868369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.868369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.868369 (E_RNA) where: Base-Base interactions energy: -661.741 where: short stacking energy: -278.502 Base-Backbone interact. energy: -1.943 local terms energy: -265.184777 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -73.112 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -893.770527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.770527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.770527 (E_RNA) where: Base-Base interactions energy: -627.591 where: short stacking energy: -265.686 Base-Backbone interact. energy: -1.348 local terms energy: -264.831789 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -71.303 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -900.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.659698 (E_RNA) where: Base-Base interactions energy: -627.210 where: short stacking energy: -275.003 Base-Backbone interact. energy: -0.138 local terms energy: -273.311688 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -842.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.806639 (E_RNA) where: Base-Base interactions energy: -597.976 where: short stacking energy: -247.989 Base-Backbone interact. energy: -0.908 local terms energy: -243.922385 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -821.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.852387 (E_RNA) where: Base-Base interactions energy: -582.264 where: short stacking energy: -249.915 Base-Backbone interact. energy: 0.410 local terms energy: -239.998654 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -651.601397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.601397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.601397 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -194.505 Base-Backbone interact. energy: -1.298 local terms energy: -222.262894 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -672.466321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.466321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.466321 (E_RNA) where: Base-Base interactions energy: -470.573 where: short stacking energy: -184.135 Base-Backbone interact. energy: 1.870 local terms energy: -203.764230 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -43.233 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -532.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983701 (E_RNA) where: Base-Base interactions energy: -338.324 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.748 local terms energy: -193.911367 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -402.709829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.709829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.709829 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.657 local terms energy: -157.701529 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -970.223672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.223672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.223672 (E_RNA) where: Base-Base interactions energy: -680.889 where: short stacking energy: -284.392 Base-Backbone interact. energy: 0.459 local terms energy: -289.793668 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -82.931 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -933.668437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.668437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.668437 (E_RNA) where: Base-Base interactions energy: -659.322 where: short stacking energy: -286.385 Base-Backbone interact. energy: -0.895 local terms energy: -273.451195 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -74.698 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -912.804062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.804062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.804062 (E_RNA) where: Base-Base interactions energy: -655.308 where: short stacking energy: -268.115 Base-Backbone interact. energy: -0.517 local terms energy: -256.979134 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -904.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.068872 (E_RNA) where: Base-Base interactions energy: -623.540 where: short stacking energy: -256.214 Base-Backbone interact. energy: -2.895 local terms energy: -277.633802 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -77.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -840.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.306210 (E_RNA) where: Base-Base interactions energy: -605.074 where: short stacking energy: -256.312 Base-Backbone interact. energy: -0.959 local terms energy: -234.274103 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -808.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.330836 (E_RNA) where: Base-Base interactions energy: -563.055 where: short stacking energy: -248.165 Base-Backbone interact. energy: 2.586 local terms energy: -247.862495 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -682.749999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.749999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.749999 (E_RNA) where: Base-Base interactions energy: -472.175 where: short stacking energy: -207.408 Base-Backbone interact. energy: -0.775 local terms energy: -209.800109 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -55.692 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: 269 Temperature: 1.250000 Total energy: -660.566607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.566607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.566607 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -194.245 Base-Backbone interact. energy: -1.163 local terms energy: -204.600541 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -530.801633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801633 (E_RNA) where: Base-Base interactions energy: -332.112 where: short stacking energy: -144.854 Base-Backbone interact. energy: 3.096 local terms energy: -201.786252 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -406.594811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.594811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.594811 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.393 local terms energy: -176.833661 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -15.218 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -972.882493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.882493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.882493 (E_RNA) where: Base-Base interactions energy: -680.506 where: short stacking energy: -281.599 Base-Backbone interact. energy: -1.263 local terms energy: -291.113511 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -925.302543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.302543 (E_RNA) where: Base-Base interactions energy: -647.071 where: short stacking energy: -281.582 Base-Backbone interact. energy: -1.543 local terms energy: -276.688612 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -927.268656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.268656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.268656 (E_RNA) where: Base-Base interactions energy: -666.011 where: short stacking energy: -264.577 Base-Backbone interact. energy: 0.581 local terms energy: -261.838768 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -74.191 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -881.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.132873 (E_RNA) where: Base-Base interactions energy: -623.175 where: short stacking energy: -249.616 Base-Backbone interact. energy: -0.008 local terms energy: -257.950125 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -852.703732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.703732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.703732 (E_RNA) where: Base-Base interactions energy: -603.792 where: short stacking energy: -253.819 Base-Backbone interact. energy: -5.147 local terms energy: -243.764797 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -844.379306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.379306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.379306 (E_RNA) where: Base-Base interactions energy: -611.377 where: short stacking energy: -255.862 Base-Backbone interact. energy: 2.535 local terms energy: -235.537511 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -681.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.794719 (E_RNA) where: Base-Base interactions energy: -471.092 where: short stacking energy: -211.371 Base-Backbone interact. energy: 0.204 local terms energy: -210.907554 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -646.453265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.453265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.453265 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.408 local terms energy: -209.481583 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -516.296078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.296078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.296078 (E_RNA) where: Base-Base interactions energy: -347.005 where: short stacking energy: -152.430 Base-Backbone interact. energy: -1.747 local terms energy: -167.543603 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -19.123 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -416.082183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.082183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.082183 (E_RNA) where: Base-Base interactions energy: -251.660 where: short stacking energy: -121.063 Base-Backbone interact. energy: 0.101 local terms energy: -164.522579 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -969.845531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.845531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.845531 (E_RNA) where: Base-Base interactions energy: -684.787 where: short stacking energy: -287.557 Base-Backbone interact. energy: -0.570 local terms energy: -284.488477 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -82.871 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: 271 Temperature: 0.950000 Total energy: -960.604454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.604454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.604454 (E_RNA) where: Base-Base interactions energy: -672.708 where: short stacking energy: -277.729 Base-Backbone interact. energy: -0.497 local terms energy: -287.398789 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -930.531943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.531943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.531943 (E_RNA) where: Base-Base interactions energy: -667.545 where: short stacking energy: -271.347 Base-Backbone interact. energy: -0.910 local terms energy: -262.077440 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -880.729412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.729412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.729412 (E_RNA) where: Base-Base interactions energy: -615.515 where: short stacking energy: -257.766 Base-Backbone interact. energy: 0.640 local terms energy: -265.853629 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -845.391160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.391160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.391160 (E_RNA) where: Base-Base interactions energy: -596.911 where: short stacking energy: -233.379 Base-Backbone interact. energy: -1.797 local terms energy: -246.683181 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -841.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.193928 (E_RNA) where: Base-Base interactions energy: -596.617 where: short stacking energy: -251.186 Base-Backbone interact. energy: -1.272 local terms energy: -243.305417 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -679.197002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.197002 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.447 local terms energy: -207.533966 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -610.968009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968009 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.764 local terms energy: -215.195038 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -40.919 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -507.407431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.407431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407431 (E_RNA) where: Base-Base interactions energy: -304.358 where: short stacking energy: -145.806 Base-Backbone interact. energy: -1.015 local terms energy: -202.034736 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -25.582 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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -453.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.186269 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.512 local terms energy: -179.813837 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -955.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.342757 (E_RNA) where: Base-Base interactions energy: -668.229 where: short stacking energy: -284.150 Base-Backbone interact. energy: -0.745 local terms energy: -286.368564 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -945.044884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.044884 (E_RNA) where: Base-Base interactions energy: -658.356 where: short stacking energy: -285.142 Base-Backbone interact. energy: -1.384 local terms energy: -285.305209 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -912.979378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.979378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.979378 (E_RNA) where: Base-Base interactions energy: -635.844 where: short stacking energy: -273.512 Base-Backbone interact. energy: -0.199 local terms energy: -276.935423 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -892.307385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.307385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.307385 (E_RNA) where: Base-Base interactions energy: -647.458 where: short stacking energy: -256.715 Base-Backbone interact. energy: -0.656 local terms energy: -244.192943 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -71.105 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -844.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.415099 (E_RNA) where: Base-Base interactions energy: -609.136 where: short stacking energy: -249.418 Base-Backbone interact. energy: 0.554 local terms energy: -235.832709 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -819.731850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.731850 (E_RNA) where: Base-Base interactions energy: -592.390 where: short stacking energy: -236.324 Base-Backbone interact. energy: 2.461 local terms energy: -229.803628 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -684.415226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.415226 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -195.303 Base-Backbone interact. energy: -0.371 local terms energy: -224.710581 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -619.326703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.326703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.326703 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -184.838 Base-Backbone interact. energy: 0.639 local terms energy: -195.455753 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -27.491 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -514.410014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.410014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410014 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -168.287 Base-Backbone interact. energy: 3.206 local terms energy: -196.325572 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -34.731 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -428.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.502007 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.637 local terms energy: -166.960274 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.928 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -959.019684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.019684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.019684 (E_RNA) where: Base-Base interactions energy: -669.773 where: short stacking energy: -285.438 Base-Backbone interact. energy: -0.154 local terms energy: -289.092580 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -963.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.660361 (E_RNA) where: Base-Base interactions energy: -678.120 where: short stacking energy: -279.969 Base-Backbone interact. energy: -0.022 local terms energy: -285.518038 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -81.605 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -884.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.388132 (E_RNA) where: Base-Base interactions energy: -613.857 where: short stacking energy: -273.310 Base-Backbone interact. energy: -1.805 local terms energy: -268.725967 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -883.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.058021 (E_RNA) where: Base-Base interactions energy: -617.080 where: short stacking energy: -266.545 Base-Backbone interact. energy: -1.060 local terms energy: -264.918615 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -860.869622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.869622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.869622 (E_RNA) where: Base-Base interactions energy: -613.021 where: short stacking energy: -237.948 Base-Backbone interact. energy: -2.169 local terms energy: -245.679512 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -834.374526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.374526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.374526 (E_RNA) where: Base-Base interactions energy: -604.341 where: short stacking energy: -246.903 Base-Backbone interact. energy: -2.562 local terms energy: -227.470948 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -678.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.373503 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -185.233 Base-Backbone interact. energy: -1.144 local terms energy: -235.000050 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -555.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.314706 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -176.875 Base-Backbone interact. energy: -1.152 local terms energy: -178.888239 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -30.156 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -612.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727278 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.391 local terms energy: -214.005542 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -424.903057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.903057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.903057 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -135.521 Base-Backbone interact. energy: 3.548 local terms energy: -162.156066 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -954.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.383669 (E_RNA) where: Base-Base interactions energy: -665.195 where: short stacking energy: -290.007 Base-Backbone interact. energy: -3.623 local terms energy: -285.565724 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -949.890486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.890486 (E_RNA) where: Base-Base interactions energy: -672.712 where: short stacking energy: -290.454 Base-Backbone interact. energy: -1.287 local terms energy: -275.892100 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -911.823000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.823000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.823000 (E_RNA) where: Base-Base interactions energy: -632.634 where: short stacking energy: -272.079 Base-Backbone interact. energy: -0.709 local terms energy: -278.480645 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -892.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.184980 (E_RNA) where: Base-Base interactions energy: -624.482 where: short stacking energy: -252.441 Base-Backbone interact. energy: -0.549 local terms energy: -267.153903 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -847.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.256501 (E_RNA) where: Base-Base interactions energy: -605.838 where: short stacking energy: -250.279 Base-Backbone interact. energy: 0.548 local terms energy: -241.965754 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -816.448956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.448956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.448956 (E_RNA) where: Base-Base interactions energy: -568.935 where: short stacking energy: -241.728 Base-Backbone interact. energy: -1.572 local terms energy: -245.941886 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -656.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.081627 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -179.310 Base-Backbone interact. energy: -1.270 local terms energy: -214.147222 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -548.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860212 (E_RNA) where: Base-Base interactions energy: -352.036 where: short stacking energy: -173.329 Base-Backbone interact. energy: 0.964 local terms energy: -197.788140 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -36.782 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -549.909174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909174 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -171.319 Base-Backbone interact. energy: 2.585 local terms energy: -208.079827 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -34.829 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -447.807387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807387 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -138.329 Base-Backbone interact. energy: 0.676 local terms energy: -174.141927 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -25.469 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -969.224443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.224443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.224443 (E_RNA) where: Base-Base interactions energy: -685.587 where: short stacking energy: -291.326 Base-Backbone interact. energy: 1.216 local terms energy: -284.853488 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -956.938287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.938287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.938287 (E_RNA) where: Base-Base interactions energy: -673.552 where: short stacking energy: -295.497 Base-Backbone interact. energy: 0.874 local terms energy: -284.260162 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -909.486004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.486004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.486004 (E_RNA) where: Base-Base interactions energy: -643.968 where: short stacking energy: -273.691 Base-Backbone interact. energy: -1.306 local terms energy: -264.211606 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -871.805402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.805402 (E_RNA) where: Base-Base interactions energy: -611.496 where: short stacking energy: -242.539 Base-Backbone interact. energy: -1.355 local terms energy: -258.954288 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -866.190319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.190319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.190319 (E_RNA) where: Base-Base interactions energy: -628.409 where: short stacking energy: -266.403 Base-Backbone interact. energy: -2.449 local terms energy: -235.332265 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -796.740570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.740570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.740570 (E_RNA) where: Base-Base interactions energy: -575.600 where: short stacking energy: -235.416 Base-Backbone interact. energy: -0.937 local terms energy: -220.203751 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -686.972762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.972762 (E_RNA) where: Base-Base interactions energy: -466.078 where: short stacking energy: -197.140 Base-Backbone interact. energy: -0.326 local terms energy: -220.568520 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -575.446643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446643 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.866 local terms energy: -198.182942 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -551.304457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304457 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -172.942 Base-Backbone interact. energy: 0.577 local terms energy: -187.802541 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -398.267886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.267886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.267886 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -108.533 Base-Backbone interact. energy: 0.170 local terms energy: -161.753895 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -969.029971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.029971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.029971 (E_RNA) where: Base-Base interactions energy: -691.112 where: short stacking energy: -310.469 Base-Backbone interact. energy: -0.753 local terms energy: -277.165683 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -86.083 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -961.086996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.086996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.086996 (E_RNA) where: Base-Base interactions energy: -668.751 where: short stacking energy: -301.357 Base-Backbone interact. energy: -0.212 local terms energy: -292.123767 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -82.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -893.879396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.879396 (E_RNA) where: Base-Base interactions energy: -655.758 where: short stacking energy: -265.829 Base-Backbone interact. energy: -0.658 local terms energy: -237.463590 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -65.123 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: 276 Temperature: 1.050000 Total energy: -899.706171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.706171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.706171 (E_RNA) where: Base-Base interactions energy: -629.901 where: short stacking energy: -259.552 Base-Backbone interact. energy: -0.721 local terms energy: -269.084163 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -70.261 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: 276 Temperature: 1.100000 Total energy: -853.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.449251 (E_RNA) where: Base-Base interactions energy: -610.464 where: short stacking energy: -253.268 Base-Backbone interact. energy: -0.631 local terms energy: -242.354402 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -789.753682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.753682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.753682 (E_RNA) where: Base-Base interactions energy: -567.847 where: short stacking energy: -229.351 Base-Backbone interact. energy: 0.352 local terms energy: -222.258473 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -702.322877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.322877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.322877 (E_RNA) where: Base-Base interactions energy: -478.036 where: short stacking energy: -196.213 Base-Backbone interact. energy: -1.525 local terms energy: -222.761295 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -574.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459843 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -181.355 Base-Backbone interact. energy: 0.001 local terms energy: -207.215112 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -515.850756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850756 (E_RNA) where: Base-Base interactions energy: -338.925 where: short stacking energy: -162.682 Base-Backbone interact. energy: 0.723 local terms energy: -177.648991 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -400.792020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.792020 (E_RNA) where: Base-Base interactions energy: -236.495 where: short stacking energy: -114.467 Base-Backbone interact. energy: 0.458 local terms energy: -164.754333 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.767 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -975.150960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.150960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.150960 (E_RNA) where: Base-Base interactions energy: -682.702 where: short stacking energy: -308.988 Base-Backbone interact. energy: -1.191 local terms energy: -291.258055 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -84.639 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -946.310623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.310623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.310623 (E_RNA) where: Base-Base interactions energy: -671.745 where: short stacking energy: -274.933 Base-Backbone interact. energy: -1.207 local terms energy: -273.358562 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -884.150452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.150452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.150452 (E_RNA) where: Base-Base interactions energy: -617.114 where: short stacking energy: -254.274 Base-Backbone interact. energy: 1.958 local terms energy: -268.994854 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -900.722422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.722422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.722422 (E_RNA) where: Base-Base interactions energy: -646.738 where: short stacking energy: -264.086 Base-Backbone interact. energy: -1.405 local terms energy: -252.578893 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -858.472507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.472507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.472507 (E_RNA) where: Base-Base interactions energy: -620.375 where: short stacking energy: -271.569 Base-Backbone interact. energy: -0.475 local terms energy: -237.623318 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -68.572 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -812.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.217919 (E_RNA) where: Base-Base interactions energy: -579.454 where: short stacking energy: -234.637 Base-Backbone interact. energy: -0.876 local terms energy: -231.888666 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -710.662656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.662656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.662656 (E_RNA) where: Base-Base interactions energy: -480.177 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.643 local terms energy: -229.842749 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -502.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230990 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -152.969 Base-Backbone interact. energy: 0.138 local terms energy: -188.304707 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -29.558 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -621.959330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.959330 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.651 local terms energy: -195.691072 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -362.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.069681 (E_RNA) where: Base-Base interactions energy: -214.114 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.248 local terms energy: -148.204309 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -976.028588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.028588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.028588 (E_RNA) where: Base-Base interactions energy: -693.878 where: short stacking energy: -301.888 Base-Backbone interact. energy: -1.241 local terms energy: -280.910070 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -86.356 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -955.618069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.618069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.618069 (E_RNA) where: Base-Base interactions energy: -674.784 where: short stacking energy: -283.354 Base-Backbone interact. energy: -0.491 local terms energy: -280.343393 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -905.067340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.067340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.067340 (E_RNA) where: Base-Base interactions energy: -638.727 where: short stacking energy: -249.789 Base-Backbone interact. energy: -1.718 local terms energy: -264.621463 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -76.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -866.450340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.450340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.450340 (E_RNA) where: Base-Base interactions energy: -614.619 where: short stacking energy: -250.764 Base-Backbone interact. energy: -1.114 local terms energy: -250.716676 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -875.213046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.213046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.213046 (E_RNA) where: Base-Base interactions energy: -623.248 where: short stacking energy: -263.480 Base-Backbone interact. energy: 0.598 local terms energy: -252.563442 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -809.327656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.327656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.327656 (E_RNA) where: Base-Base interactions energy: -578.471 where: short stacking energy: -223.921 Base-Backbone interact. energy: 2.347 local terms energy: -233.203652 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -693.015655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.015655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.015655 (E_RNA) where: Base-Base interactions energy: -474.943 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.855 local terms energy: -217.217358 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -589.662300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662300 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -164.654 Base-Backbone interact. energy: -1.763 local terms energy: -180.164447 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -600.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041487 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -175.760 Base-Backbone interact. energy: 3.922 local terms energy: -195.730294 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -31.820 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -375.033861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.033861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033861 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -110.240 Base-Backbone interact. energy: -1.219 local terms energy: -138.960544 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -8.618 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: 279 Temperature: 0.900000 Total energy: -979.322207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.322207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.322207 (E_RNA) where: Base-Base interactions energy: -691.363 where: short stacking energy: -300.351 Base-Backbone interact. energy: -0.667 local terms energy: -287.291962 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -85.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -945.861458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.861458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.861458 (E_RNA) where: Base-Base interactions energy: -660.715 where: short stacking energy: -287.703 Base-Backbone interact. energy: -1.698 local terms energy: -283.448862 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -914.328868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.328868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.328868 (E_RNA) where: Base-Base interactions energy: -646.228 where: short stacking energy: -279.904 Base-Backbone interact. energy: -1.019 local terms energy: -267.081497 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -874.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.535486 (E_RNA) where: Base-Base interactions energy: -628.485 where: short stacking energy: -256.857 Base-Backbone interact. energy: -2.484 local terms energy: -243.566752 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -853.192522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.192522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.192522 (E_RNA) where: Base-Base interactions energy: -615.160 where: short stacking energy: -251.481 Base-Backbone interact. energy: -1.110 local terms energy: -236.921889 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -61.980 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -829.979369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.979369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.979369 (E_RNA) where: Base-Base interactions energy: -589.336 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.303 local terms energy: -240.340583 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -65.837 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -694.745086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.745086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.745086 (E_RNA) where: Base-Base interactions energy: -475.672 where: short stacking energy: -201.275 Base-Backbone interact. energy: 0.828 local terms energy: -219.901268 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -609.912891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912891 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -200.621 Base-Backbone interact. energy: -0.886 local terms energy: -175.724764 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.861 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -603.351711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351711 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -180.242 Base-Backbone interact. energy: -1.461 local terms energy: -191.123021 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -386.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910953 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.046 local terms energy: -155.193302 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.760 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -966.938082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.938082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.938082 (E_RNA) where: Base-Base interactions energy: -673.869 where: short stacking energy: -307.449 Base-Backbone interact. energy: -1.008 local terms energy: -292.061255 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -959.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.497312 (E_RNA) where: Base-Base interactions energy: -673.855 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.474 local terms energy: -283.167903 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -898.041713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.041713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.041713 (E_RNA) where: Base-Base interactions energy: -641.788 where: short stacking energy: -273.756 Base-Backbone interact. energy: -0.773 local terms energy: -255.481008 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -74.825 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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -877.238567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.238567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.238567 (E_RNA) where: Base-Base interactions energy: -616.387 where: short stacking energy: -254.440 Base-Backbone interact. energy: 0.355 local terms energy: -261.206596 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -851.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.950933 (E_RNA) where: Base-Base interactions energy: -602.895 where: short stacking energy: -255.794 Base-Backbone interact. energy: 0.185 local terms energy: -249.240420 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -838.356743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.356743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.356743 (E_RNA) where: Base-Base interactions energy: -601.774 where: short stacking energy: -242.372 Base-Backbone interact. energy: -1.080 local terms energy: -235.502535 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -64.444 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -639.960250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.960250 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.597 local terms energy: -214.354850 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -44.766 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -640.047211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.047211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.047211 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -188.392 Base-Backbone interact. energy: -1.337 local terms energy: -186.411098 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -625.863123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.863123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.863123 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -180.601 Base-Backbone interact. energy: -1.114 local terms energy: -199.491665 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.981 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -400.578852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.578852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.578852 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.738 local terms energy: -178.219101 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -981.571955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.571955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.571955 (E_RNA) where: Base-Base interactions energy: -678.051 where: short stacking energy: -298.391 Base-Backbone interact. energy: -0.592 local terms energy: -302.929252 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -92.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -948.272342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.272342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.272342 (E_RNA) where: Base-Base interactions energy: -663.968 where: short stacking energy: -297.784 Base-Backbone interact. energy: -3.032 local terms energy: -281.271908 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -88.196 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -897.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.999757 (E_RNA) where: Base-Base interactions energy: -622.369 where: short stacking energy: -266.031 Base-Backbone interact. energy: 0.772 local terms energy: -276.402435 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -73.273 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -885.792091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.792091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.792091 (E_RNA) where: Base-Base interactions energy: -622.349 where: short stacking energy: -270.243 Base-Backbone interact. energy: -1.068 local terms energy: -262.374724 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -859.083402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.083402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.083402 (E_RNA) where: Base-Base interactions energy: -611.687 where: short stacking energy: -253.581 Base-Backbone interact. energy: -1.207 local terms energy: -246.188975 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -839.016239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.016239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.016239 (E_RNA) where: Base-Base interactions energy: -612.425 where: short stacking energy: -237.138 Base-Backbone interact. energy: 1.245 local terms energy: -227.836577 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -603.011687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011687 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.634 local terms energy: -196.922616 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -28.416 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -674.073009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.073009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.073009 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -200.381 Base-Backbone interact. energy: 1.237 local terms energy: -189.597695 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -45.719 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -611.548265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548265 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -169.169 Base-Backbone interact. energy: -1.781 local terms energy: -207.303853 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -26.716 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -419.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.572793 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -115.034 Base-Backbone interact. energy: 0.495 local terms energy: -165.857448 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -12.756 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -964.226821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.226821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.226821 (E_RNA) where: Base-Base interactions energy: -673.597 where: short stacking energy: -289.190 Base-Backbone interact. energy: -2.168 local terms energy: -288.461759 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -81.759 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -950.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.918106 (E_RNA) where: Base-Base interactions energy: -674.029 where: short stacking energy: -291.956 Base-Backbone interact. energy: -0.761 local terms energy: -276.128484 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -891.939469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.939469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.939469 (E_RNA) where: Base-Base interactions energy: -634.065 where: short stacking energy: -270.653 Base-Backbone interact. energy: -1.812 local terms energy: -256.062848 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -880.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.300144 (E_RNA) where: Base-Base interactions energy: -619.110 where: short stacking energy: -256.460 Base-Backbone interact. energy: -0.591 local terms energy: -260.599203 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -74.709 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -850.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.876803 (E_RNA) where: Base-Base interactions energy: -602.549 where: short stacking energy: -242.715 Base-Backbone interact. energy: -1.215 local terms energy: -247.112955 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -841.028712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.028712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.028712 (E_RNA) where: Base-Base interactions energy: -604.944 where: short stacking energy: -235.639 Base-Backbone interact. energy: -1.185 local terms energy: -234.900219 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -702.759352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.759352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.759352 (E_RNA) where: Base-Base interactions energy: -471.059 where: short stacking energy: -207.991 Base-Backbone interact. energy: -0.766 local terms energy: -230.934297 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -585.603035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603035 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.406 local terms energy: -197.760396 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -558.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162339 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -156.608 Base-Backbone interact. energy: 0.358 local terms energy: -218.050525 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -31.195 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -388.787907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787907 (E_RNA) where: Base-Base interactions energy: -222.976 where: short stacking energy: -96.973 Base-Backbone interact. energy: -1.488 local terms energy: -164.323499 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -978.362578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.362578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.362578 (E_RNA) where: Base-Base interactions energy: -675.930 where: short stacking energy: -299.104 Base-Backbone interact. energy: -0.988 local terms energy: -301.444841 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -970.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.379412 (E_RNA) where: Base-Base interactions energy: -667.887 where: short stacking energy: -304.328 Base-Backbone interact. energy: -0.850 local terms energy: -301.643007 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -91.464 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -899.575044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.575044 (E_RNA) where: Base-Base interactions energy: -635.834 where: short stacking energy: -255.214 Base-Backbone interact. energy: -1.175 local terms energy: -262.565764 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -864.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.892728 (E_RNA) where: Base-Base interactions energy: -625.641 where: short stacking energy: -264.078 Base-Backbone interact. energy: -0.637 local terms energy: -238.615156 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -70.114 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -856.124008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.124008 (E_RNA) where: Base-Base interactions energy: -597.082 where: short stacking energy: -255.419 Base-Backbone interact. energy: -1.250 local terms energy: -257.792490 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -820.423995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.423995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.423995 (E_RNA) where: Base-Base interactions energy: -581.181 where: short stacking energy: -244.062 Base-Backbone interact. energy: 0.473 local terms energy: -239.716117 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -699.349964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.349964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349964 (E_RNA) where: Base-Base interactions energy: -470.501 where: short stacking energy: -204.367 Base-Backbone interact. energy: -0.663 local terms energy: -228.185885 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -581.326968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326968 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -179.418 Base-Backbone interact. energy: 0.074 local terms energy: -197.830680 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -37.810 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -591.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475621 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.635 local terms energy: -199.765480 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -398.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.944275 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -102.223 Base-Backbone interact. energy: -0.548 local terms energy: -170.670662 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -22.603 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -976.464966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.464966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.464966 (E_RNA) where: Base-Base interactions energy: -684.400 where: short stacking energy: -311.318 Base-Backbone interact. energy: -0.204 local terms energy: -291.860420 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -93.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -956.361223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.361223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.361223 (E_RNA) where: Base-Base interactions energy: -692.074 where: short stacking energy: -299.665 Base-Backbone interact. energy: 0.231 local terms energy: -264.517811 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -85.792 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -896.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.645406 (E_RNA) where: Base-Base interactions energy: -626.226 where: short stacking energy: -266.952 Base-Backbone interact. energy: -0.318 local terms energy: -270.100906 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -880.550957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.550957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.550957 (E_RNA) where: Base-Base interactions energy: -606.317 where: short stacking energy: -268.987 Base-Backbone interact. energy: -0.496 local terms energy: -273.737524 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -860.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.577139 (E_RNA) where: Base-Base interactions energy: -624.792 where: short stacking energy: -247.864 Base-Backbone interact. energy: -1.872 local terms energy: -233.913484 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -61.694 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -826.097074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.097074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.097074 (E_RNA) where: Base-Base interactions energy: -584.670 where: short stacking energy: -229.554 Base-Backbone interact. energy: -0.325 local terms energy: -241.101113 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -693.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.553037 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -201.333 Base-Backbone interact. energy: 0.909 local terms energy: -216.262668 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -51.515 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: 284 Temperature: 1.250000 Total energy: -621.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.666382 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -198.328 Base-Backbone interact. energy: 0.956 local terms energy: -195.992089 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -38.968 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: 284 Temperature: 1.300000 Total energy: -568.253586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253586 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.861 local terms energy: -191.959268 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -414.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.813579 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -117.974 Base-Backbone interact. energy: -1.062 local terms energy: -155.146898 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -9.282 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -978.598123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.598123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.598123 (E_RNA) where: Base-Base interactions energy: -689.198 where: short stacking energy: -300.042 Base-Backbone interact. energy: -0.045 local terms energy: -289.355156 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -956.257715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.257715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.257715 (E_RNA) where: Base-Base interactions energy: -661.920 where: short stacking energy: -294.538 Base-Backbone interact. energy: -0.788 local terms energy: -293.550435 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -906.318120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.318120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.318120 (E_RNA) where: Base-Base interactions energy: -642.988 where: short stacking energy: -254.082 Base-Backbone interact. energy: 0.881 local terms energy: -264.210960 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -878.296392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.296392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.296392 (E_RNA) where: Base-Base interactions energy: -626.236 where: short stacking energy: -257.720 Base-Backbone interact. energy: -0.604 local terms energy: -251.457122 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -851.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.160077 (E_RNA) where: Base-Base interactions energy: -584.360 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.762 local terms energy: -266.038342 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -859.596200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.596200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.596200 (E_RNA) where: Base-Base interactions energy: -615.509 where: short stacking energy: -250.850 Base-Backbone interact. energy: 4.602 local terms energy: -248.689665 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -67.656 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -666.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.766174 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -198.055 Base-Backbone interact. energy: 0.010 local terms energy: -210.843742 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -574.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.437143 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -157.546 Base-Backbone interact. energy: 0.048 local terms energy: -200.362673 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -27.220 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -556.520272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.520272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520272 (E_RNA) where: Base-Base interactions energy: -365.953 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.389 local terms energy: -190.178356 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -434.820726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.820726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.820726 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.465 local terms energy: -199.778802 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -981.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.230542 (E_RNA) where: Base-Base interactions energy: -684.520 where: short stacking energy: -303.954 Base-Backbone interact. energy: -1.060 local terms energy: -295.650362 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -949.708619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.708619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.708619 (E_RNA) where: Base-Base interactions energy: -661.293 where: short stacking energy: -292.782 Base-Backbone interact. energy: -0.258 local terms energy: -288.157915 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -87.834 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -885.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.089217 (E_RNA) where: Base-Base interactions energy: -622.245 where: short stacking energy: -252.775 Base-Backbone interact. energy: -0.493 local terms energy: -262.351212 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -886.686045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.686045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.686045 (E_RNA) where: Base-Base interactions energy: -629.134 where: short stacking energy: -265.291 Base-Backbone interact. energy: 0.213 local terms energy: -257.765492 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -74.340 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -857.521456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.521456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.521456 (E_RNA) where: Base-Base interactions energy: -604.634 where: short stacking energy: -252.170 Base-Backbone interact. energy: -1.000 local terms energy: -251.888018 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -63.969 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -820.859157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.859157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.859157 (E_RNA) where: Base-Base interactions energy: -569.066 where: short stacking energy: -233.570 Base-Backbone interact. energy: -1.060 local terms energy: -250.733228 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -693.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.726058 (E_RNA) where: Base-Base interactions energy: -467.127 where: short stacking energy: -220.101 Base-Backbone interact. energy: 2.776 local terms energy: -229.374512 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -587.092913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092913 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -179.717 Base-Backbone interact. energy: -1.301 local terms energy: -192.423570 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -571.590423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590423 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -183.514 Base-Backbone interact. energy: -0.413 local terms energy: -200.313541 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -39.605 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -390.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287558 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.014 local terms energy: -164.180109 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -985.905929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.905929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.905929 (E_RNA) where: Base-Base interactions energy: -692.805 where: short stacking energy: -316.715 Base-Backbone interact. energy: 0.475 local terms energy: -293.575895 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -92.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -949.171486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.171486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.171486 (E_RNA) where: Base-Base interactions energy: -656.911 where: short stacking energy: -275.943 Base-Backbone interact. energy: -0.451 local terms energy: -291.809884 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -82.307 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -890.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.181505 (E_RNA) where: Base-Base interactions energy: -625.410 where: short stacking energy: -265.670 Base-Backbone interact. energy: 0.122 local terms energy: -264.893619 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -902.041983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.041983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.041983 (E_RNA) where: Base-Base interactions energy: -633.464 where: short stacking energy: -259.141 Base-Backbone interact. energy: -1.189 local terms energy: -267.389446 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -851.062212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.062212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.062212 (E_RNA) where: Base-Base interactions energy: -602.257 where: short stacking energy: -256.732 Base-Backbone interact. energy: -2.522 local terms energy: -246.283139 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -844.206190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.206190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.206190 (E_RNA) where: Base-Base interactions energy: -603.910 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.137 local terms energy: -240.159148 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -65.238 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -684.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.669218 (E_RNA) where: Base-Base interactions energy: -467.447 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.447 local terms energy: -216.775904 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -51.394 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -562.804311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804311 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.034 local terms energy: -198.218683 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -32.951 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -560.152233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152233 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -157.968 Base-Backbone interact. energy: 0.233 local terms energy: -182.354458 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -405.319297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.319297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.319297 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -105.922 Base-Backbone interact. energy: -1.170 local terms energy: -185.470265 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -16.542 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: 288 Temperature: 0.900000 Total energy: -983.847899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.847899 (E_RNA) where: Base-Base interactions energy: -687.235 where: short stacking energy: -317.421 Base-Backbone interact. energy: -0.814 local terms energy: -295.798037 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -91.912 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -948.536595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.536595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.536595 (E_RNA) where: Base-Base interactions energy: -678.874 where: short stacking energy: -298.086 Base-Backbone interact. energy: 0.394 local terms energy: -270.056425 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -83.703 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -895.678952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.678952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.678952 (E_RNA) where: Base-Base interactions energy: -638.965 where: short stacking energy: -271.072 Base-Backbone interact. energy: -0.363 local terms energy: -256.350738 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -889.563065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.563065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.563065 (E_RNA) where: Base-Base interactions energy: -633.988 where: short stacking energy: -269.038 Base-Backbone interact. energy: 0.530 local terms energy: -256.105434 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -850.414180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.414180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.414180 (E_RNA) where: Base-Base interactions energy: -595.176 where: short stacking energy: -235.849 Base-Backbone interact. energy: -1.374 local terms energy: -253.864949 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -836.203261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.203261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.203261 (E_RNA) where: Base-Base interactions energy: -596.942 where: short stacking energy: -241.308 Base-Backbone interact. energy: 0.510 local terms energy: -239.771232 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -69.187 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -655.921351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.921351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.921351 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -187.059 Base-Backbone interact. energy: -1.757 local terms energy: -216.408205 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -44.709 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: 288 Temperature: 1.250000 Total energy: -565.907599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907599 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.645 local terms energy: -178.876244 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -560.435345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435345 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.655 local terms energy: -195.768433 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -33.666 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -407.402540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.402540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.402540 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.699 local terms energy: -157.831750 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -17.879 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -984.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.198903 (E_RNA) where: Base-Base interactions energy: -682.199 where: short stacking energy: -306.344 Base-Backbone interact. energy: -0.268 local terms energy: -301.732477 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -952.300579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.300579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.300579 (E_RNA) where: Base-Base interactions energy: -670.350 where: short stacking energy: -300.853 Base-Backbone interact. energy: 2.078 local terms energy: -284.028749 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -893.913604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.913604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.913604 (E_RNA) where: Base-Base interactions energy: -629.116 where: short stacking energy: -262.845 Base-Backbone interact. energy: -0.478 local terms energy: -264.319259 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -856.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.537273 (E_RNA) where: Base-Base interactions energy: -611.529 where: short stacking energy: -247.208 Base-Backbone interact. energy: 0.068 local terms energy: -245.076952 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -63.821 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -875.052671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.052671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.052671 (E_RNA) where: Base-Base interactions energy: -619.661 where: short stacking energy: -258.528 Base-Backbone interact. energy: -0.725 local terms energy: -254.666388 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -851.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.978592 (E_RNA) where: Base-Base interactions energy: -602.822 where: short stacking energy: -241.487 Base-Backbone interact. energy: -0.527 local terms energy: -248.630154 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -62.566 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -673.519514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.519514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.519514 (E_RNA) where: Base-Base interactions energy: -461.611 where: short stacking energy: -199.815 Base-Backbone interact. energy: -1.296 local terms energy: -210.612411 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -642.367642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.367642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.367642 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -186.091 Base-Backbone interact. energy: -2.232 local terms energy: -222.631798 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -45.440 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -562.340396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340396 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.422 local terms energy: -197.200194 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -42.557 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -444.601855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.601855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601855 (E_RNA) where: Base-Base interactions energy: -285.781 where: short stacking energy: -125.399 Base-Backbone interact. energy: 0.096 local terms energy: -158.916525 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -985.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.676903 (E_RNA) where: Base-Base interactions energy: -684.386 where: short stacking energy: -309.096 Base-Backbone interact. energy: -0.813 local terms energy: -300.477869 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -87.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -939.804752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.804752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.804752 (E_RNA) where: Base-Base interactions energy: -640.766 where: short stacking energy: -284.406 Base-Backbone interact. energy: -2.335 local terms energy: -296.703138 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -79.993 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -887.853734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.853734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.853734 (E_RNA) where: Base-Base interactions energy: -617.202 where: short stacking energy: -248.362 Base-Backbone interact. energy: -1.670 local terms energy: -268.982162 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -74.614 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -859.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.686829 (E_RNA) where: Base-Base interactions energy: -600.963 where: short stacking energy: -243.579 Base-Backbone interact. energy: -1.098 local terms energy: -257.625909 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -62.678 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -878.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.559997 (E_RNA) where: Base-Base interactions energy: -608.818 where: short stacking energy: -253.257 Base-Backbone interact. energy: -0.416 local terms energy: -269.326534 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -851.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.919235 (E_RNA) where: Base-Base interactions energy: -603.604 where: short stacking energy: -265.623 Base-Backbone interact. energy: -0.662 local terms energy: -247.653472 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -72.288 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -684.338002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.338002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.338002 (E_RNA) where: Base-Base interactions energy: -466.476 where: short stacking energy: -208.067 Base-Backbone interact. energy: 1.892 local terms energy: -219.753169 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -607.184455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184455 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -171.253 Base-Backbone interact. energy: -1.000 local terms energy: -225.828710 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -43.547 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: 290 Temperature: 1.300000 Total energy: -575.804647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804647 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -161.789 Base-Backbone interact. energy: 0.140 local terms energy: -191.995390 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -488.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.835781 (E_RNA) where: Base-Base interactions energy: -339.373 where: short stacking energy: -143.769 Base-Backbone interact. energy: 4.747 local terms energy: -154.209539 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -7.917 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -975.264209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.264209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.264209 (E_RNA) where: Base-Base interactions energy: -681.996 where: short stacking energy: -312.892 Base-Backbone interact. energy: -0.504 local terms energy: -292.764170 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -91.473 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: 291 Temperature: 0.950000 Total energy: -947.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.847134 (E_RNA) where: Base-Base interactions energy: -654.436 where: short stacking energy: -275.188 Base-Backbone interact. energy: -1.390 local terms energy: -292.021149 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -84.354 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -903.992783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.992783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.992783 (E_RNA) where: Base-Base interactions energy: -633.441 where: short stacking energy: -260.015 Base-Backbone interact. energy: 1.504 local terms energy: -272.055573 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -848.397153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.397153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.397153 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -257.847 Base-Backbone interact. energy: -1.804 local terms energy: -252.770112 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -869.200433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.200433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.200433 (E_RNA) where: Base-Base interactions energy: -610.249 where: short stacking energy: -257.374 Base-Backbone interact. energy: -1.110 local terms energy: -257.841735 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -822.890530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.890530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.890530 (E_RNA) where: Base-Base interactions energy: -585.165 where: short stacking energy: -233.939 Base-Backbone interact. energy: -3.863 local terms energy: -233.862461 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -699.237113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237113 (E_RNA) where: Base-Base interactions energy: -479.036 where: short stacking energy: -207.320 Base-Backbone interact. energy: 0.988 local terms energy: -221.188456 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -43.097 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -603.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649010 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -186.834 Base-Backbone interact. energy: -0.797 local terms energy: -220.149344 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -562.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686373 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -161.469 Base-Backbone interact. energy: 1.726 local terms energy: -202.313844 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612241 (E_RNA) where: Base-Base interactions energy: -313.178 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.278 local terms energy: -166.156382 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -989.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.107937 (E_RNA) where: Base-Base interactions energy: -699.016 where: short stacking energy: -305.496 Base-Backbone interact. energy: -1.335 local terms energy: -288.757265 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -90.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -955.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.458760 (E_RNA) where: Base-Base interactions energy: -672.640 where: short stacking energy: -300.307 Base-Backbone interact. energy: -0.053 local terms energy: -282.765503 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -890.168345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.168345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.168345 (E_RNA) where: Base-Base interactions energy: -633.719 where: short stacking energy: -263.197 Base-Backbone interact. energy: -1.390 local terms energy: -255.059699 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -862.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.999732 (E_RNA) where: Base-Base interactions energy: -602.939 where: short stacking energy: -251.254 Base-Backbone interact. energy: -0.070 local terms energy: -259.990240 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -70.386 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -866.062171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.062171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.062171 (E_RNA) where: Base-Base interactions energy: -625.837 where: short stacking energy: -263.228 Base-Backbone interact. energy: -0.089 local terms energy: -240.135867 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -823.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.104992 (E_RNA) where: Base-Base interactions energy: -583.320 where: short stacking energy: -247.499 Base-Backbone interact. energy: -2.028 local terms energy: -237.756649 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -65.898 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: 292 Temperature: 1.200000 Total energy: -656.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.725809 (E_RNA) where: Base-Base interactions energy: -456.243 where: short stacking energy: -176.688 Base-Backbone interact. energy: -1.353 local terms energy: -199.129555 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -34.308 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -563.441662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441662 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -161.442 Base-Backbone interact. energy: 0.239 local terms energy: -195.650265 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -31.713 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -582.930727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930727 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -174.644 Base-Backbone interact. energy: 0.116 local terms energy: -175.524946 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -34.529 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -494.173913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.173913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173913 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -139.847 Base-Backbone interact. energy: -1.183 local terms energy: -171.748854 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -23.500 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -986.929522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.929522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.929522 (E_RNA) where: Base-Base interactions energy: -681.613 where: short stacking energy: -307.689 Base-Backbone interact. energy: -0.585 local terms energy: -304.731325 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -91.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -963.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.827536 (E_RNA) where: Base-Base interactions energy: -680.911 where: short stacking energy: -297.311 Base-Backbone interact. energy: -1.867 local terms energy: -281.049241 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -902.690744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.690744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.690744 (E_RNA) where: Base-Base interactions energy: -646.431 where: short stacking energy: -273.206 Base-Backbone interact. energy: -0.054 local terms energy: -256.205252 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -904.645486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.645486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.645486 (E_RNA) where: Base-Base interactions energy: -641.271 where: short stacking energy: -288.192 Base-Backbone interact. energy: 1.189 local terms energy: -264.563780 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -838.286786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.286786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.286786 (E_RNA) where: Base-Base interactions energy: -598.731 where: short stacking energy: -248.711 Base-Backbone interact. energy: -0.462 local terms energy: -239.093725 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -827.466973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.466973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.466973 (E_RNA) where: Base-Base interactions energy: -589.719 where: short stacking energy: -247.156 Base-Backbone interact. energy: -1.634 local terms energy: -236.113964 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -694.701869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.701869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.701869 (E_RNA) where: Base-Base interactions energy: -493.814 where: short stacking energy: -190.576 Base-Backbone interact. energy: 0.142 local terms energy: -201.029477 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -586.557983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557983 (E_RNA) where: Base-Base interactions energy: -378.336 where: short stacking energy: -160.326 Base-Backbone interact. energy: 0.861 local terms energy: -209.083408 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -31.469 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -541.022455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022455 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.922 local terms energy: -175.275535 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -495.131719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.131719 (E_RNA) where: Base-Base interactions energy: -301.785 where: short stacking energy: -139.576 Base-Backbone interact. energy: -1.165 local terms energy: -192.182118 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -965.539224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.539224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.539224 (E_RNA) where: Base-Base interactions energy: -678.695 where: short stacking energy: -308.614 Base-Backbone interact. energy: -0.760 local terms energy: -286.084923 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -955.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.402880 (E_RNA) where: Base-Base interactions energy: -670.981 where: short stacking energy: -288.668 Base-Backbone interact. energy: -1.046 local terms energy: -283.375125 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -918.448364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.448364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.448364 (E_RNA) where: Base-Base interactions energy: -656.176 where: short stacking energy: -288.494 Base-Backbone interact. energy: -0.395 local terms energy: -261.877030 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -78.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -878.134157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.134157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.134157 (E_RNA) where: Base-Base interactions energy: -639.461 where: short stacking energy: -249.680 Base-Backbone interact. energy: -1.694 local terms energy: -236.979126 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -61.851 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -843.317362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.317362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.317362 (E_RNA) where: Base-Base interactions energy: -589.090 where: short stacking energy: -239.704 Base-Backbone interact. energy: 0.136 local terms energy: -254.363032 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -834.428797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.428797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.428797 (E_RNA) where: Base-Base interactions energy: -598.365 where: short stacking energy: -233.926 Base-Backbone interact. energy: -1.963 local terms energy: -234.100866 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -662.195550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.195550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.195550 (E_RNA) where: Base-Base interactions energy: -460.126 where: short stacking energy: -189.660 Base-Backbone interact. energy: -1.293 local terms energy: -200.776608 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -597.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695591 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -186.510 Base-Backbone interact. energy: -1.069 local terms energy: -195.902552 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -42.900 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -563.416599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416599 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.843 local terms energy: -181.094842 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.686 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -465.885103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.885103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.885103 (E_RNA) where: Base-Base interactions energy: -297.104 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.745 local terms energy: -168.035314 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -14.268 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -966.915200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.915200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.915200 (E_RNA) where: Base-Base interactions energy: -672.448 where: short stacking energy: -300.721 Base-Backbone interact. energy: -1.175 local terms energy: -293.291625 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -83.102 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -942.683999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.683999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.683999 (E_RNA) where: Base-Base interactions energy: -656.309 where: short stacking energy: -278.592 Base-Backbone interact. energy: -0.095 local terms energy: -286.280010 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -76.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -923.527234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.527234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.527234 (E_RNA) where: Base-Base interactions energy: -652.198 where: short stacking energy: -277.892 Base-Backbone interact. energy: 2.512 local terms energy: -273.841275 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -78.149 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -873.389444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.389444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.389444 (E_RNA) where: Base-Base interactions energy: -610.006 where: short stacking energy: -256.533 Base-Backbone interact. energy: 0.051 local terms energy: -263.434092 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -827.922834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.922834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.922834 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -233.658 Base-Backbone interact. energy: -2.267 local terms energy: -234.433298 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -813.547580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.547580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.547580 (E_RNA) where: Base-Base interactions energy: -592.645 where: short stacking energy: -236.918 Base-Backbone interact. energy: -1.428 local terms energy: -219.474424 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -52.630 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -673.367131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.367131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.367131 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -189.641 Base-Backbone interact. energy: -1.767 local terms energy: -227.096122 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -584.851310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851310 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -168.103 Base-Backbone interact. energy: -1.097 local terms energy: -210.337116 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -560.518209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518209 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.775 local terms energy: -198.166754 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -423.498755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498755 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.179 local terms energy: -180.657078 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -969.323626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.323626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.323626 (E_RNA) where: Base-Base interactions energy: -669.016 where: short stacking energy: -300.069 Base-Backbone interact. energy: -0.085 local terms energy: -300.222791 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -91.323 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -946.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.424690 (E_RNA) where: Base-Base interactions energy: -656.330 where: short stacking energy: -286.943 Base-Backbone interact. energy: -0.615 local terms energy: -289.480460 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -83.009 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: 296 Temperature: 1.000000 Total energy: -921.349989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.349989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.349989 (E_RNA) where: Base-Base interactions energy: -642.371 where: short stacking energy: -277.407 Base-Backbone interact. energy: -0.283 local terms energy: -278.696298 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -906.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.006609 (E_RNA) where: Base-Base interactions energy: -638.513 where: short stacking energy: -261.202 Base-Backbone interact. energy: -1.947 local terms energy: -265.546470 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -828.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.919944 (E_RNA) where: Base-Base interactions energy: -584.084 where: short stacking energy: -240.692 Base-Backbone interact. energy: -3.354 local terms energy: -241.482137 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -824.438796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.438796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.438796 (E_RNA) where: Base-Base interactions energy: -606.122 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.005 local terms energy: -218.311231 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -672.734055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.734055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734055 (E_RNA) where: Base-Base interactions energy: -470.807 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.343 local terms energy: -201.583785 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -584.658832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658832 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -166.765 Base-Backbone interact. energy: 3.176 local terms energy: -194.598221 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -569.990178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990178 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -147.028 Base-Backbone interact. energy: -2.582 local terms energy: -199.947320 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -424.244343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.244343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244343 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -123.702 Base-Backbone interact. energy: -1.145 local terms energy: -154.008060 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -960.738178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.738178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.738178 (E_RNA) where: Base-Base interactions energy: -669.490 where: short stacking energy: -270.806 Base-Backbone interact. energy: -0.944 local terms energy: -290.303919 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -934.181243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.181243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.181243 (E_RNA) where: Base-Base interactions energy: -647.565 where: short stacking energy: -273.791 Base-Backbone interact. energy: -4.509 local terms energy: -282.107337 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -83.043 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -906.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.562125 (E_RNA) where: Base-Base interactions energy: -631.105 where: short stacking energy: -263.532 Base-Backbone interact. energy: 0.908 local terms energy: -276.364738 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -898.552046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.552046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.552046 (E_RNA) where: Base-Base interactions energy: -644.556 where: short stacking energy: -277.646 Base-Backbone interact. energy: 0.822 local terms energy: -254.818184 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -69.414 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -851.801159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.801159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.801159 (E_RNA) where: Base-Base interactions energy: -592.769 where: short stacking energy: -251.093 Base-Backbone interact. energy: -1.049 local terms energy: -257.983633 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -840.723209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.723209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.723209 (E_RNA) where: Base-Base interactions energy: -599.336 where: short stacking energy: -249.970 Base-Backbone interact. energy: 2.842 local terms energy: -244.229320 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -66.716 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -694.858708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.858708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.858708 (E_RNA) where: Base-Base interactions energy: -467.764 where: short stacking energy: -203.350 Base-Backbone interact. energy: 4.427 local terms energy: -231.521957 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -632.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.989696 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -195.744 Base-Backbone interact. energy: 7.613 local terms energy: -203.516225 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -582.365095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365095 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -176.028 Base-Backbone interact. energy: -1.144 local terms energy: -209.444191 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -33.098 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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -446.893258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893258 (E_RNA) where: Base-Base interactions energy: -302.989 where: short stacking energy: -134.648 Base-Backbone interact. energy: 4.267 local terms energy: -148.172037 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -960.309480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.309480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.309480 (E_RNA) where: Base-Base interactions energy: -659.283 where: short stacking energy: -283.798 Base-Backbone interact. energy: -0.493 local terms energy: -300.533870 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -82.265 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -947.210566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.210566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.210566 (E_RNA) where: Base-Base interactions energy: -683.394 where: short stacking energy: -280.631 Base-Backbone interact. energy: -0.919 local terms energy: -262.897971 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -906.880743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.880743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.880743 (E_RNA) where: Base-Base interactions energy: -639.976 where: short stacking energy: -256.820 Base-Backbone interact. energy: -1.165 local terms energy: -265.738823 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -70.213 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -913.743723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.743723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.743723 (E_RNA) where: Base-Base interactions energy: -642.915 where: short stacking energy: -264.051 Base-Backbone interact. energy: 1.022 local terms energy: -271.851219 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -827.519400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.519400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.519400 (E_RNA) where: Base-Base interactions energy: -581.711 where: short stacking energy: -239.225 Base-Backbone interact. energy: -1.355 local terms energy: -244.453748 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -780.766324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.766324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.766324 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -231.995 Base-Backbone interact. energy: 2.107 local terms energy: -240.629158 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -670.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.726702 (E_RNA) where: Base-Base interactions energy: -457.553 where: short stacking energy: -205.087 Base-Backbone interact. energy: -0.396 local terms energy: -212.778355 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -47.289 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -719.632892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.632892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.632892 (E_RNA) where: Base-Base interactions energy: -485.464 where: short stacking energy: -212.035 Base-Backbone interact. energy: -0.445 local terms energy: -233.723375 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -546.196645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196645 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.652 local terms energy: -211.813545 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -30.679 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: 298 Temperature: 1.350000 Total energy: -463.491895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.491895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491895 (E_RNA) where: Base-Base interactions energy: -284.362 where: short stacking energy: -127.270 Base-Backbone interact. energy: -1.031 local terms energy: -178.098851 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -959.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.993182 (E_RNA) where: Base-Base interactions energy: -671.154 where: short stacking energy: -294.955 Base-Backbone interact. energy: -0.790 local terms energy: -288.049095 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -82.297 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -954.117661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.117661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.117661 (E_RNA) where: Base-Base interactions energy: -655.511 where: short stacking energy: -285.360 Base-Backbone interact. energy: -0.078 local terms energy: -298.529181 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -910.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.943609 (E_RNA) where: Base-Base interactions energy: -633.508 where: short stacking energy: -259.002 Base-Backbone interact. energy: -1.251 local terms energy: -276.185077 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -78.353 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -890.556990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.556990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.556990 (E_RNA) where: Base-Base interactions energy: -624.154 where: short stacking energy: -266.266 Base-Backbone interact. energy: -0.352 local terms energy: -266.051194 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -70.942 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -874.501498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.501498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.501498 (E_RNA) where: Base-Base interactions energy: -632.174 where: short stacking energy: -270.507 Base-Backbone interact. energy: -1.868 local terms energy: -240.459691 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -767.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.772873 (E_RNA) where: Base-Base interactions energy: -537.311 where: short stacking energy: -223.389 Base-Backbone interact. energy: -1.419 local terms energy: -229.042809 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -665.106412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.106412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.106412 (E_RNA) where: Base-Base interactions energy: -458.571 where: short stacking energy: -194.975 Base-Backbone interact. energy: -1.663 local terms energy: -204.872961 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -616.590366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.590366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.590366 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.564 local terms energy: -221.356736 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -523.621426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.621426 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -161.636 Base-Backbone interact. energy: -1.569 local terms energy: -182.202865 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -22.790 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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -449.845026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.845026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.845026 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -121.296 Base-Backbone interact. energy: -1.657 local terms energy: -192.614314 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -976.998889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.998889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.998889 (E_RNA) where: Base-Base interactions energy: -688.114 where: short stacking energy: -293.294 Base-Backbone interact. energy: -0.760 local terms energy: -288.125565 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -82.513 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -946.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.552286 (E_RNA) where: Base-Base interactions energy: -666.992 where: short stacking energy: -287.557 Base-Backbone interact. energy: -0.670 local terms energy: -278.889686 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -912.776708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.776708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.776708 (E_RNA) where: Base-Base interactions energy: -652.309 where: short stacking energy: -266.456 Base-Backbone interact. energy: -1.564 local terms energy: -258.903986 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -78.107 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -894.003559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.003559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.003559 (E_RNA) where: Base-Base interactions energy: -631.568 where: short stacking energy: -282.039 Base-Backbone interact. energy: 1.338 local terms energy: -263.773896 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -859.175750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.175750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.175750 (E_RNA) where: Base-Base interactions energy: -615.606 where: short stacking energy: -239.699 Base-Backbone interact. energy: -2.365 local terms energy: -241.204794 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -775.359192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.359192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.359192 (E_RNA) where: Base-Base interactions energy: -554.365 where: short stacking energy: -235.448 Base-Backbone interact. energy: 1.646 local terms energy: -222.640490 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -663.455926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.455926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.455926 (E_RNA) where: Base-Base interactions energy: -463.450 where: short stacking energy: -211.798 Base-Backbone interact. energy: -0.984 local terms energy: -199.021749 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.443465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443465 (E_RNA) where: Base-Base interactions energy: -360.077 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.574 local terms energy: -208.792595 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -534.884458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884458 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -171.164 Base-Backbone interact. energy: 0.285 local terms energy: -178.107784 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -420.510634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.510634 (E_RNA) where: Base-Base interactions energy: -248.834 where: short stacking energy: -113.624 Base-Backbone interact. energy: 0.910 local terms energy: -172.586940 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -19.859 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -993.309392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.309392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.309392 (E_RNA) where: Base-Base interactions energy: -706.819 where: short stacking energy: -314.605 Base-Backbone interact. energy: 0.266 local terms energy: -286.756597 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -87.930 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -931.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.694721 (E_RNA) where: Base-Base interactions energy: -652.426 where: short stacking energy: -274.938 Base-Backbone interact. energy: -2.734 local terms energy: -276.534213 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -904.912915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.912915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.912915 (E_RNA) where: Base-Base interactions energy: -634.972 where: short stacking energy: -266.646 Base-Backbone interact. energy: -0.780 local terms energy: -269.160418 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -907.919107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.919107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.919107 (E_RNA) where: Base-Base interactions energy: -651.210 where: short stacking energy: -275.015 Base-Backbone interact. energy: -0.750 local terms energy: -255.959045 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -76.480 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -848.594887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.594887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.594887 (E_RNA) where: Base-Base interactions energy: -606.726 where: short stacking energy: -263.401 Base-Backbone interact. energy: -1.028 local terms energy: -240.840456 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -752.939084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.939084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.939084 (E_RNA) where: Base-Base interactions energy: -539.019 where: short stacking energy: -228.252 Base-Backbone interact. energy: -1.357 local terms energy: -212.563691 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -648.599454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.599454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.599454 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -189.141 Base-Backbone interact. energy: 0.707 local terms energy: -217.674883 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -35.951 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -601.730919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730919 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.047 local terms energy: -193.849414 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -40.981 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -581.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516014 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.559 local terms energy: -195.990321 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -413.528218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528218 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -126.597 Base-Backbone interact. energy: 1.356 local terms energy: -184.470808 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -25.546 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: 302 Temperature: 0.900000 Total energy: -1003.418400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.418400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.418400 (E_RNA) where: Base-Base interactions energy: -700.363 where: short stacking energy: -317.822 Base-Backbone interact. energy: -1.076 local terms energy: -301.979039 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -930.364004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.364004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.364004 (E_RNA) where: Base-Base interactions energy: -646.181 where: short stacking energy: -283.615 Base-Backbone interact. energy: -2.481 local terms energy: -281.702132 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -87.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -909.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.842141 (E_RNA) where: Base-Base interactions energy: -640.284 where: short stacking energy: -277.021 Base-Backbone interact. energy: -0.480 local terms energy: -269.077937 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -82.439 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -879.315291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.315291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.315291 (E_RNA) where: Base-Base interactions energy: -622.236 where: short stacking energy: -270.416 Base-Backbone interact. energy: 1.966 local terms energy: -259.044797 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -855.586411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.586411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.586411 (E_RNA) where: Base-Base interactions energy: -595.513 where: short stacking energy: -260.850 Base-Backbone interact. energy: -2.046 local terms energy: -258.027193 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -76.362 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -753.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.529533 (E_RNA) where: Base-Base interactions energy: -527.274 where: short stacking energy: -225.221 Base-Backbone interact. energy: -2.112 local terms energy: -224.143171 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -680.195142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.195142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.195142 (E_RNA) where: Base-Base interactions energy: -474.054 where: short stacking energy: -198.091 Base-Backbone interact. energy: 2.662 local terms energy: -208.802553 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -638.317991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.317991 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -186.330 Base-Backbone interact. energy: 0.187 local terms energy: -205.661126 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -40.936 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -577.322538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.322538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322538 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -175.398 Base-Backbone interact. energy: -1.342 local terms energy: -193.206558 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -412.298360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.298360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.298360 (E_RNA) where: Base-Base interactions energy: -250.589 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.360 local terms energy: -161.349211 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.354 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -984.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.883282 (E_RNA) where: Base-Base interactions energy: -703.363 where: short stacking energy: -302.640 Base-Backbone interact. energy: -0.388 local terms energy: -281.132413 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -85.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -947.667961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.667961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.667961 (E_RNA) where: Base-Base interactions energy: -671.792 where: short stacking energy: -285.461 Base-Backbone interact. energy: -2.152 local terms energy: -273.723971 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -86.824 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -915.738961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.738961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.738961 (E_RNA) where: Base-Base interactions energy: -638.895 where: short stacking energy: -273.062 Base-Backbone interact. energy: -0.695 local terms energy: -276.149086 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -883.479557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.479557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.479557 (E_RNA) where: Base-Base interactions energy: -636.883 where: short stacking energy: -258.043 Base-Backbone interact. energy: -0.584 local terms energy: -246.013116 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -854.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.910815 (E_RNA) where: Base-Base interactions energy: -610.276 where: short stacking energy: -263.778 Base-Backbone interact. energy: 2.239 local terms energy: -246.873301 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -75.008 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -755.898968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.898968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.898968 (E_RNA) where: Base-Base interactions energy: -508.656 where: short stacking energy: -224.645 Base-Backbone interact. energy: -0.144 local terms energy: -247.099138 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -658.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.916035 (E_RNA) where: Base-Base interactions energy: -465.054 where: short stacking energy: -199.599 Base-Backbone interact. energy: -1.136 local terms energy: -192.725928 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -623.832094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.832094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.832094 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.521 local terms energy: -208.580627 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -557.442032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442032 (E_RNA) where: Base-Base interactions energy: -357.074 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.826 local terms energy: -199.541463 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -37.200 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -417.335732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.335732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.335732 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.007 local terms energy: -165.757761 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1001.028907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.028907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.028907 (E_RNA) where: Base-Base interactions energy: -694.198 where: short stacking energy: -301.694 Base-Backbone interact. energy: -0.752 local terms energy: -306.078774 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -89.260 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -929.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.277128 (E_RNA) where: Base-Base interactions energy: -649.977 where: short stacking energy: -276.452 Base-Backbone interact. energy: -1.137 local terms energy: -278.163316 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -915.477124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.477124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.477124 (E_RNA) where: Base-Base interactions energy: -656.616 where: short stacking energy: -260.264 Base-Backbone interact. energy: -1.030 local terms energy: -257.831146 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -903.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.838177 (E_RNA) where: Base-Base interactions energy: -637.097 where: short stacking energy: -274.368 Base-Backbone interact. energy: -0.460 local terms energy: -266.280971 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -861.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.919934 (E_RNA) where: Base-Base interactions energy: -624.282 where: short stacking energy: -246.124 Base-Backbone interact. energy: -0.958 local terms energy: -236.680005 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -769.217968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.217968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.217968 (E_RNA) where: Base-Base interactions energy: -561.423 where: short stacking energy: -223.553 Base-Backbone interact. energy: -0.162 local terms energy: -207.633180 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -732.959960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.959960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.959960 (E_RNA) where: Base-Base interactions energy: -522.192 where: short stacking energy: -194.986 Base-Backbone interact. energy: -2.008 local terms energy: -208.759558 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -640.630140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.630140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.630140 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.404 local terms energy: -214.378528 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -600.678005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678005 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -164.667 Base-Backbone interact. energy: 4.341 local terms energy: -185.213871 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -32.469 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -492.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.887293 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -144.953 Base-Backbone interact. energy: 0.621 local terms energy: -181.541538 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -25.900 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -989.854513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.854513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.854513 (E_RNA) where: Base-Base interactions energy: -702.309 where: short stacking energy: -313.639 Base-Backbone interact. energy: -0.413 local terms energy: -287.132693 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -85.973 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -936.929303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.929303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.929303 (E_RNA) where: Base-Base interactions energy: -662.261 where: short stacking energy: -262.849 Base-Backbone interact. energy: 0.281 local terms energy: -274.949687 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -916.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.882925 (E_RNA) where: Base-Base interactions energy: -647.430 where: short stacking energy: -272.806 Base-Backbone interact. energy: -1.014 local terms energy: -268.439077 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -894.920458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.920458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.920458 (E_RNA) where: Base-Base interactions energy: -628.170 where: short stacking energy: -262.889 Base-Backbone interact. energy: -0.585 local terms energy: -266.164922 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -880.596767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.596767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.596767 (E_RNA) where: Base-Base interactions energy: -624.090 where: short stacking energy: -255.733 Base-Backbone interact. energy: -2.003 local terms energy: -254.504067 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -70.270 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -772.001997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.001997 (E_RNA) where: Base-Base interactions energy: -531.173 where: short stacking energy: -226.763 Base-Backbone interact. energy: -0.782 local terms energy: -240.046776 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -60.409 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -748.241372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.241372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.241372 (E_RNA) where: Base-Base interactions energy: -529.538 where: short stacking energy: -201.964 Base-Backbone interact. energy: -2.374 local terms energy: -216.329103 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -47.951 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -658.541228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.541228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.541228 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -190.755 Base-Backbone interact. energy: -0.890 local terms energy: -223.749969 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -47.905 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -571.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439030 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.552 local terms energy: -196.186105 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -444.596002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596002 (E_RNA) where: Base-Base interactions energy: -288.704 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.885 local terms energy: -155.006911 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -961.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.242224 (E_RNA) where: Base-Base interactions energy: -663.865 where: short stacking energy: -292.786 Base-Backbone interact. energy: -0.833 local terms energy: -296.543960 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -83.369 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -929.732365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.732365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.732365 (E_RNA) where: Base-Base interactions energy: -663.002 where: short stacking energy: -280.241 Base-Backbone interact. energy: 0.652 local terms energy: -267.382267 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -926.916583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.916583 (E_RNA) where: Base-Base interactions energy: -650.562 where: short stacking energy: -278.545 Base-Backbone interact. energy: -1.668 local terms energy: -274.686261 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -78.502 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -903.590749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.590749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.590749 (E_RNA) where: Base-Base interactions energy: -638.125 where: short stacking energy: -264.781 Base-Backbone interact. energy: -1.349 local terms energy: -264.117128 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -865.208699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.208699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.208699 (E_RNA) where: Base-Base interactions energy: -606.731 where: short stacking energy: -250.233 Base-Backbone interact. energy: -2.457 local terms energy: -256.020607 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -806.641283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.641283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.641283 (E_RNA) where: Base-Base interactions energy: -568.600 where: short stacking energy: -251.887 Base-Backbone interact. energy: -0.578 local terms energy: -237.463410 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -717.296548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.296548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.296548 (E_RNA) where: Base-Base interactions energy: -503.358 where: short stacking energy: -200.987 Base-Backbone interact. energy: -3.341 local terms energy: -210.596989 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -625.914080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.914080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.914080 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -176.048 Base-Backbone interact. energy: 0.023 local terms energy: -198.612724 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -583.057752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057752 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.920 local terms energy: -202.375419 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -41.659 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -400.929143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.929143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.929143 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.281 local terms energy: -176.240879 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -974.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.543947 (E_RNA) where: Base-Base interactions energy: -677.567 where: short stacking energy: -292.793 Base-Backbone interact. energy: -0.783 local terms energy: -296.194042 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -950.409265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.409265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.409265 (E_RNA) where: Base-Base interactions energy: -666.563 where: short stacking energy: -297.066 Base-Backbone interact. energy: -2.141 local terms energy: -281.705673 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -85.335 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -915.393130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.393130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.393130 (E_RNA) where: Base-Base interactions energy: -647.226 where: short stacking energy: -259.023 Base-Backbone interact. energy: -0.538 local terms energy: -267.628800 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -873.558040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.558040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.558040 (E_RNA) where: Base-Base interactions energy: -627.268 where: short stacking energy: -262.477 Base-Backbone interact. energy: -1.021 local terms energy: -245.268799 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -837.335638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.335638 (E_RNA) where: Base-Base interactions energy: -587.264 where: short stacking energy: -249.513 Base-Backbone interact. energy: -0.480 local terms energy: -249.591863 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -62.808 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -783.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.341838 (E_RNA) where: Base-Base interactions energy: -558.617 where: short stacking energy: -248.412 Base-Backbone interact. energy: 3.209 local terms energy: -227.933288 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -728.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.760463 (E_RNA) where: Base-Base interactions energy: -516.677 where: short stacking energy: -204.571 Base-Backbone interact. energy: -1.225 local terms energy: -210.858403 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -52.430 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -681.702412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.702412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.702412 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -193.085 Base-Backbone interact. energy: -0.410 local terms energy: -210.037920 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -615.554839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554839 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -164.839 Base-Backbone interact. energy: 0.464 local terms energy: -235.510756 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -41.608 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -391.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308797 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -116.550 Base-Backbone interact. energy: 0.815 local terms energy: -159.816217 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -19.713 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: 308 Temperature: 0.900000 Total energy: -981.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.968664 (E_RNA) where: Base-Base interactions energy: -692.391 where: short stacking energy: -305.174 Base-Backbone interact. energy: -0.755 local terms energy: -288.823261 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -84.392 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -943.124080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.124080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.124080 (E_RNA) where: Base-Base interactions energy: -654.056 where: short stacking energy: -268.330 Base-Backbone interact. energy: -2.302 local terms energy: -286.766235 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -78.652 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: -885.947129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.947129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.947129 (E_RNA) where: Base-Base interactions energy: -616.648 where: short stacking energy: -247.575 Base-Backbone interact. energy: -2.408 local terms energy: -266.891292 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -860.739958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.739958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.739958 (E_RNA) where: Base-Base interactions energy: -604.173 where: short stacking energy: -247.156 Base-Backbone interact. energy: -2.829 local terms energy: -253.738367 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -853.882678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.882678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.882678 (E_RNA) where: Base-Base interactions energy: -590.047 where: short stacking energy: -256.105 Base-Backbone interact. energy: 0.162 local terms energy: -263.998392 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -766.482065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.482065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.482065 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -220.179 Base-Backbone interact. energy: -0.397 local terms energy: -243.138651 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -48.344 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -720.946315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.946315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.946315 (E_RNA) where: Base-Base interactions energy: -505.980 where: short stacking energy: -215.354 Base-Backbone interact. energy: 2.855 local terms energy: -217.821371 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -44.098 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: 308 Temperature: 1.250000 Total energy: -615.858052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.858052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.858052 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -178.991 Base-Backbone interact. energy: -0.612 local terms energy: -216.094788 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -575.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784752 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -176.326 Base-Backbone interact. energy: 0.405 local terms energy: -210.381485 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -408.878042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.878042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.878042 (E_RNA) where: Base-Base interactions energy: -226.753 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.799 local terms energy: -181.326408 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -985.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.716241 (E_RNA) where: Base-Base interactions energy: -697.887 where: short stacking energy: -300.373 Base-Backbone interact. energy: -0.007 local terms energy: -287.822765 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -83.693 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: 309 Temperature: 0.950000 Total energy: -939.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.481506 (E_RNA) where: Base-Base interactions energy: -655.568 where: short stacking energy: -276.581 Base-Backbone interact. energy: 0.718 local terms energy: -284.631211 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -881.048225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.048225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.048225 (E_RNA) where: Base-Base interactions energy: -626.073 where: short stacking energy: -264.670 Base-Backbone interact. energy: -0.772 local terms energy: -254.203783 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -875.267844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.267844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.267844 (E_RNA) where: Base-Base interactions energy: -630.114 where: short stacking energy: -262.566 Base-Backbone interact. energy: -1.793 local terms energy: -243.361705 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -78.907 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -850.790393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.790393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.790393 (E_RNA) where: Base-Base interactions energy: -594.676 where: short stacking energy: -241.754 Base-Backbone interact. energy: -0.945 local terms energy: -255.169244 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -754.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.473014 (E_RNA) where: Base-Base interactions energy: -536.324 where: short stacking energy: -213.840 Base-Backbone interact. energy: 0.937 local terms energy: -219.086088 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -715.104344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.104344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.104344 (E_RNA) where: Base-Base interactions energy: -504.283 where: short stacking energy: -209.407 Base-Backbone interact. energy: -1.694 local terms energy: -209.127121 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -48.851 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -627.182650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.182650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182650 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.441 local terms energy: -199.173935 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -606.571970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571970 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -162.460 Base-Backbone interact. energy: -4.271 local terms energy: -187.506608 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -444.432938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.432938 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.544 local terms energy: -180.933255 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -30.103 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -981.883041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.883041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.883041 (E_RNA) where: Base-Base interactions energy: -687.939 where: short stacking energy: -305.517 Base-Backbone interact. energy: -0.288 local terms energy: -293.655789 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -946.908139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.908139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.908139 (E_RNA) where: Base-Base interactions energy: -665.297 where: short stacking energy: -300.471 Base-Backbone interact. energy: -0.479 local terms energy: -281.132656 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -86.055 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -921.114703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.114703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.114703 (E_RNA) where: Base-Base interactions energy: -661.208 where: short stacking energy: -284.141 Base-Backbone interact. energy: 0.303 local terms energy: -260.209514 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -80.928 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: 310 Temperature: 1.050000 Total energy: -869.674532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.674532 (E_RNA) where: Base-Base interactions energy: -620.805 where: short stacking energy: -251.086 Base-Backbone interact. energy: -0.322 local terms energy: -248.548063 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -837.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.451480 (E_RNA) where: Base-Base interactions energy: -598.716 where: short stacking energy: -249.203 Base-Backbone interact. energy: -1.771 local terms energy: -236.964130 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -784.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.150502 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -233.266 Base-Backbone interact. energy: -0.183 local terms energy: -220.312111 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -694.139889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.139889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.139889 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -213.728 Base-Backbone interact. energy: -0.147 local terms energy: -222.819508 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -642.498747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.498747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.498747 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -182.615 Base-Backbone interact. energy: -0.924 local terms energy: -204.112118 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -574.956588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956588 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -165.575 Base-Backbone interact. energy: 0.905 local terms energy: -191.671434 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -384.446055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446055 (E_RNA) where: Base-Base interactions energy: -212.828 where: short stacking energy: -109.627 Base-Backbone interact. energy: -1.447 local terms energy: -170.171083 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -966.046921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.046921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.046921 (E_RNA) where: Base-Base interactions energy: -675.117 where: short stacking energy: -288.340 Base-Backbone interact. energy: -1.160 local terms energy: -289.770440 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -85.946 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -963.649598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.649598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.649598 (E_RNA) where: Base-Base interactions energy: -692.356 where: short stacking energy: -293.906 Base-Backbone interact. energy: -1.589 local terms energy: -269.703952 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -82.871 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -931.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.618722 (E_RNA) where: Base-Base interactions energy: -655.024 where: short stacking energy: -290.676 Base-Backbone interact. energy: -0.886 local terms energy: -275.709388 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -83.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -866.880090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.880090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.880090 (E_RNA) where: Base-Base interactions energy: -596.258 where: short stacking energy: -245.319 Base-Backbone interact. energy: 0.260 local terms energy: -270.881765 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -836.198746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.198746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.198746 (E_RNA) where: Base-Base interactions energy: -591.592 where: short stacking energy: -251.518 Base-Backbone interact. energy: -1.702 local terms energy: -242.904811 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -781.218382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.218382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.218382 (E_RNA) where: Base-Base interactions energy: -540.587 where: short stacking energy: -226.028 Base-Backbone interact. energy: -1.089 local terms energy: -239.542700 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -61.957 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -670.428186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.428186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.428186 (E_RNA) where: Base-Base interactions energy: -457.483 where: short stacking energy: -195.546 Base-Backbone interact. energy: -0.215 local terms energy: -212.729953 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -641.453649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.453649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.453649 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -192.704 Base-Backbone interact. energy: -1.643 local terms energy: -212.055484 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -595.490703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490703 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -171.665 Base-Backbone interact. energy: 2.370 local terms energy: -190.845693 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -472.301850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301850 (E_RNA) where: Base-Base interactions energy: -311.449 where: short stacking energy: -135.360 Base-Backbone interact. energy: 5.847 local terms energy: -166.699062 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -24.023 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -965.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.650253 (E_RNA) where: Base-Base interactions energy: -677.667 where: short stacking energy: -291.530 Base-Backbone interact. energy: -0.744 local terms energy: -287.239466 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -935.039799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.039799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.039799 (E_RNA) where: Base-Base interactions energy: -655.063 where: short stacking energy: -279.238 Base-Backbone interact. energy: 0.363 local terms energy: -280.339111 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -77.771 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -894.336584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.336584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.336584 (E_RNA) where: Base-Base interactions energy: -617.093 where: short stacking energy: -257.561 Base-Backbone interact. energy: 1.727 local terms energy: -278.970909 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -65.324 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -926.495852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.495852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.495852 (E_RNA) where: Base-Base interactions energy: -656.084 where: short stacking energy: -282.804 Base-Backbone interact. energy: -1.041 local terms energy: -269.371173 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -868.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.679132 (E_RNA) where: Base-Base interactions energy: -623.883 where: short stacking energy: -267.112 Base-Backbone interact. energy: -0.522 local terms energy: -244.274499 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -69.684 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: 312 Temperature: 1.150000 Total energy: -758.513019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.513019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.513019 (E_RNA) where: Base-Base interactions energy: -519.664 where: short stacking energy: -210.347 Base-Backbone interact. energy: -0.897 local terms energy: -237.951762 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -665.069264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.069264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069264 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -210.886 Base-Backbone interact. energy: 1.622 local terms energy: -224.728272 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -48.380 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -694.102446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.102446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.102446 (E_RNA) where: Base-Base interactions energy: -490.500 where: short stacking energy: -212.689 Base-Backbone interact. energy: 1.847 local terms energy: -205.449714 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.400 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -606.191931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191931 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -159.904 Base-Backbone interact. energy: 0.320 local terms energy: -207.198222 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -425.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.083005 (E_RNA) where: Base-Base interactions energy: -277.801 where: short stacking energy: -124.229 Base-Backbone interact. energy: 2.445 local terms energy: -149.727145 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -972.354518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.354518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.354518 (E_RNA) where: Base-Base interactions energy: -677.025 where: short stacking energy: -292.795 Base-Backbone interact. energy: -0.724 local terms energy: -294.605174 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -913.598845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.598845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.598845 (E_RNA) where: Base-Base interactions energy: -646.020 where: short stacking energy: -273.809 Base-Backbone interact. energy: -1.562 local terms energy: -266.017246 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -69.243 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -882.729003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.729003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.729003 (E_RNA) where: Base-Base interactions energy: -620.535 where: short stacking energy: -251.611 Base-Backbone interact. energy: -0.691 local terms energy: -261.503003 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -897.910478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.910478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.910478 (E_RNA) where: Base-Base interactions energy: -632.398 where: short stacking energy: -265.477 Base-Backbone interact. energy: 0.385 local terms energy: -265.896728 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -73.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -868.327875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.327875 (E_RNA) where: Base-Base interactions energy: -626.565 where: short stacking energy: -270.724 Base-Backbone interact. energy: 0.084 local terms energy: -241.846562 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -784.227200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.227200 (E_RNA) where: Base-Base interactions energy: -548.088 where: short stacking energy: -232.775 Base-Backbone interact. energy: -0.568 local terms energy: -235.570878 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -693.728879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.728879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.728879 (E_RNA) where: Base-Base interactions energy: -483.644 where: short stacking energy: -223.100 Base-Backbone interact. energy: 0.360 local terms energy: -210.444821 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -627.424974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.424974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.424974 (E_RNA) where: Base-Base interactions energy: -446.097 where: short stacking energy: -188.333 Base-Backbone interact. energy: 1.061 local terms energy: -182.389196 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -32.427 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: 313 Temperature: 1.300000 Total energy: -652.514739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.514739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.514739 (E_RNA) where: Base-Base interactions energy: -454.235 where: short stacking energy: -199.582 Base-Backbone interact. energy: -0.601 local terms energy: -197.678356 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -396.108696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108696 (E_RNA) where: Base-Base interactions energy: -244.278 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.426 local terms energy: -151.405113 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -979.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.490154 (E_RNA) where: Base-Base interactions energy: -678.853 where: short stacking energy: -304.876 Base-Backbone interact. energy: -1.148 local terms energy: -299.488730 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -90.921 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -942.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.913401 (E_RNA) where: Base-Base interactions energy: -661.400 where: short stacking energy: -279.327 Base-Backbone interact. energy: -1.500 local terms energy: -280.013103 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -80.474 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -879.536699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.536699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.536699 (E_RNA) where: Base-Base interactions energy: -606.650 where: short stacking energy: -255.460 Base-Backbone interact. energy: 0.052 local terms energy: -272.938420 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -866.460448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.460448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.460448 (E_RNA) where: Base-Base interactions energy: -628.239 where: short stacking energy: -270.828 Base-Backbone interact. energy: 2.062 local terms energy: -240.283418 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -892.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.576664 (E_RNA) where: Base-Base interactions energy: -625.486 where: short stacking energy: -262.775 Base-Backbone interact. energy: -0.186 local terms energy: -266.905209 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -765.775474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.775474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.775474 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -231.009 Base-Backbone interact. energy: 0.586 local terms energy: -238.552928 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -701.641945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.641945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.641945 (E_RNA) where: Base-Base interactions energy: -475.478 where: short stacking energy: -217.806 Base-Backbone interact. energy: -0.816 local terms energy: -225.347280 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -636.602601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.602601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.602601 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -185.218 Base-Backbone interact. energy: -1.375 local terms energy: -215.996352 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -627.239968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.239968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.239968 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -182.920 Base-Backbone interact. energy: -1.671 local terms energy: -195.870341 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.618 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -401.592030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.592030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592030 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.542 local terms energy: -165.977764 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -973.755954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.755954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.755954 (E_RNA) where: Base-Base interactions energy: -683.975 where: short stacking energy: -296.360 Base-Backbone interact. energy: -0.700 local terms energy: -289.080502 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -82.291 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -947.568190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.568190 (E_RNA) where: Base-Base interactions energy: -657.929 where: short stacking energy: -276.144 Base-Backbone interact. energy: 0.483 local terms energy: -290.121946 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -81.134 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -863.056250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.056250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.056250 (E_RNA) where: Base-Base interactions energy: -617.686 where: short stacking energy: -251.932 Base-Backbone interact. energy: -0.699 local terms energy: -244.670617 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -906.427982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.427982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.427982 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -283.141 Base-Backbone interact. energy: -0.574 local terms energy: -252.484993 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -78.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -842.733427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.733427 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -259.520 Base-Backbone interact. energy: 0.192 local terms energy: -256.263682 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -779.801934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.801934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.801934 (E_RNA) where: Base-Base interactions energy: -537.622 where: short stacking energy: -244.898 Base-Backbone interact. energy: -0.431 local terms energy: -241.747966 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -703.546543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.546543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.546543 (E_RNA) where: Base-Base interactions energy: -489.320 where: short stacking energy: -218.678 Base-Backbone interact. energy: -0.782 local terms energy: -213.444710 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -695.134101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.134101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.134101 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -202.979 Base-Backbone interact. energy: -0.027 local terms energy: -205.806482 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -42.657 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -591.293480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293480 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -182.494 Base-Backbone interact. energy: 1.904 local terms energy: -193.806999 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -420.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924313 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.641 local terms energy: -152.124277 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -2.288 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -951.297397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.297397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.297397 (E_RNA) where: Base-Base interactions energy: -664.187 where: short stacking energy: -275.665 Base-Backbone interact. energy: -1.709 local terms energy: -285.401354 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -80.942 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: 316 Temperature: 0.950000 Total energy: -959.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.182884 (E_RNA) where: Base-Base interactions energy: -672.878 where: short stacking energy: -288.524 Base-Backbone interact. energy: -1.276 local terms energy: -285.028516 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -82.552 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -937.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.156837 (E_RNA) where: Base-Base interactions energy: -656.388 where: short stacking energy: -293.144 Base-Backbone interact. energy: -0.381 local terms energy: -280.388533 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -885.692847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.692847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.692847 (E_RNA) where: Base-Base interactions energy: -634.810 where: short stacking energy: -251.277 Base-Backbone interact. energy: -1.020 local terms energy: -249.863158 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -843.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.348169 (E_RNA) where: Base-Base interactions energy: -597.373 where: short stacking energy: -244.434 Base-Backbone interact. energy: -0.730 local terms energy: -245.245359 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -60.600 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -770.743688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.743688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.743688 (E_RNA) where: Base-Base interactions energy: -538.941 where: short stacking energy: -214.622 Base-Backbone interact. energy: 3.291 local terms energy: -235.092960 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -678.300710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.300710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.300710 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -214.928 Base-Backbone interact. energy: -1.689 local terms energy: -213.236494 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -47.858 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -654.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260964 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.180 local terms energy: -218.453618 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -625.433974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.433974 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -191.543 Base-Backbone interact. energy: 2.742 local terms energy: -194.045199 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.996 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -443.686507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.686507 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.836 local terms energy: -163.139859 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -20.158 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -960.520373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.520373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.520373 (E_RNA) where: Base-Base interactions energy: -670.085 where: short stacking energy: -283.526 Base-Backbone interact. energy: -0.723 local terms energy: -289.712031 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -79.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -949.608648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.608648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.608648 (E_RNA) where: Base-Base interactions energy: -662.217 where: short stacking energy: -286.474 Base-Backbone interact. energy: -1.621 local terms energy: -285.770494 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -944.516216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.516216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.516216 (E_RNA) where: Base-Base interactions energy: -658.994 where: short stacking energy: -285.363 Base-Backbone interact. energy: -0.428 local terms energy: -285.094843 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -88.725 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -867.457129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.457129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.457129 (E_RNA) where: Base-Base interactions energy: -618.328 where: short stacking energy: -238.824 Base-Backbone interact. energy: -0.448 local terms energy: -248.680725 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -840.482072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.482072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.482072 (E_RNA) where: Base-Base interactions energy: -599.443 where: short stacking energy: -248.568 Base-Backbone interact. energy: 0.153 local terms energy: -241.191699 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -787.560732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.560732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.560732 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -258.172 Base-Backbone interact. energy: 0.779 local terms energy: -233.700660 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -69.246 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -730.161679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.161679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.161679 (E_RNA) where: Base-Base interactions energy: -515.935 where: short stacking energy: -211.334 Base-Backbone interact. energy: 0.094 local terms energy: -214.320546 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -655.784466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.784466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.784466 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -192.765 Base-Backbone interact. energy: 4.690 local terms energy: -213.828888 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -597.940640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940640 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -179.839 Base-Backbone interact. energy: -0.180 local terms energy: -185.408714 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -451.294652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.294652 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -124.562 Base-Backbone interact. energy: -1.336 local terms energy: -177.129513 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -955.672387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.672387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.672387 (E_RNA) where: Base-Base interactions energy: -670.427 where: short stacking energy: -291.138 Base-Backbone interact. energy: -0.937 local terms energy: -284.308285 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -79.972 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -930.599833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.599833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.599833 (E_RNA) where: Base-Base interactions energy: -654.931 where: short stacking energy: -266.078 Base-Backbone interact. energy: -0.004 local terms energy: -275.664523 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -77.909 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -938.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.992987 (E_RNA) where: Base-Base interactions energy: -671.160 where: short stacking energy: -278.859 Base-Backbone interact. energy: -0.165 local terms energy: -267.667728 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -865.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.074445 (E_RNA) where: Base-Base interactions energy: -607.997 where: short stacking energy: -240.937 Base-Backbone interact. energy: -1.159 local terms energy: -255.918344 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -798.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.770847 (E_RNA) where: Base-Base interactions energy: -568.103 where: short stacking energy: -247.315 Base-Backbone interact. energy: 3.764 local terms energy: -234.431856 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -65.764 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -798.542388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.542388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.542388 (E_RNA) where: Base-Base interactions energy: -572.678 where: short stacking energy: -242.368 Base-Backbone interact. energy: -0.522 local terms energy: -225.342136 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -695.721025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.721025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.721025 (E_RNA) where: Base-Base interactions energy: -501.245 where: short stacking energy: -207.877 Base-Backbone interact. energy: 0.800 local terms energy: -195.276066 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -52.358 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -619.257500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257500 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -194.219 Base-Backbone interact. energy: -1.182 local terms energy: -194.905398 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -608.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714078 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -184.696 Base-Backbone interact. energy: 0.924 local terms energy: -205.785976 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -455.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.987380 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.531 local terms energy: -185.621683 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -963.066033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.066033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.066033 (E_RNA) where: Base-Base interactions energy: -670.440 where: short stacking energy: -286.106 Base-Backbone interact. energy: -1.677 local terms energy: -290.948934 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -85.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -939.049064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.049064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.049064 (E_RNA) where: Base-Base interactions energy: -656.696 where: short stacking energy: -291.054 Base-Backbone interact. energy: -0.536 local terms energy: -281.816467 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -76.394 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: 319 Temperature: 1.000000 Total energy: -902.982031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.982031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.982031 (E_RNA) where: Base-Base interactions energy: -638.750 where: short stacking energy: -272.650 Base-Backbone interact. energy: -1.343 local terms energy: -262.888639 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -877.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.572342 (E_RNA) where: Base-Base interactions energy: -639.457 where: short stacking energy: -263.859 Base-Backbone interact. energy: -1.481 local terms energy: -236.634437 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -66.882 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -810.168128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.168128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168128 (E_RNA) where: Base-Base interactions energy: -569.821 where: short stacking energy: -240.483 Base-Backbone interact. energy: 0.600 local terms energy: -240.947019 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -827.699266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.699266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.699266 (E_RNA) where: Base-Base interactions energy: -582.108 where: short stacking energy: -247.667 Base-Backbone interact. energy: -2.321 local terms energy: -243.270560 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -63.175 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -728.084901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.084901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.084901 (E_RNA) where: Base-Base interactions energy: -509.566 where: short stacking energy: -229.401 Base-Backbone interact. energy: -1.297 local terms energy: -217.221252 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -58.312 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -648.473165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.473165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.473165 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -183.142 Base-Backbone interact. energy: 2.630 local terms energy: -229.721656 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -606.718530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718530 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.440 local terms energy: -188.216382 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -484.262418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.262418 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.606 local terms energy: -172.881394 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -971.058243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.058243 (E_RNA) where: Base-Base interactions energy: -685.165 where: short stacking energy: -296.276 Base-Backbone interact. energy: -0.681 local terms energy: -285.211601 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -948.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.516384 (E_RNA) where: Base-Base interactions energy: -658.487 where: short stacking energy: -285.260 Base-Backbone interact. energy: -0.681 local terms energy: -289.348161 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -81.649 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -919.911277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.911277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.911277 (E_RNA) where: Base-Base interactions energy: -640.855 where: short stacking energy: -280.697 Base-Backbone interact. energy: -0.809 local terms energy: -278.247285 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -867.150270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.150270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.150270 (E_RNA) where: Base-Base interactions energy: -620.501 where: short stacking energy: -247.528 Base-Backbone interact. energy: -1.884 local terms energy: -244.765344 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -813.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.065401 (E_RNA) where: Base-Base interactions energy: -576.752 where: short stacking energy: -243.439 Base-Backbone interact. energy: -1.473 local terms energy: -234.841102 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -806.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.656123 (E_RNA) where: Base-Base interactions energy: -548.907 where: short stacking energy: -218.466 Base-Backbone interact. energy: -1.405 local terms energy: -256.344357 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -56.765 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -731.849175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.849175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.849175 (E_RNA) where: Base-Base interactions energy: -508.862 where: short stacking energy: -246.985 Base-Backbone interact. energy: 1.782 local terms energy: -224.769454 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -67.182 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -598.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738745 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -184.863 Base-Backbone interact. energy: 0.725 local terms energy: -200.038538 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -591.778282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778282 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.883 local terms energy: -187.757726 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -489.668332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668332 (E_RNA) where: Base-Base interactions energy: -300.350 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.690 local terms energy: -188.627916 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -977.975177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.975177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.975177 (E_RNA) where: Base-Base interactions energy: -676.977 where: short stacking energy: -301.255 Base-Backbone interact. energy: -1.886 local terms energy: -299.111913 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -89.611 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -929.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.262018 (E_RNA) where: Base-Base interactions energy: -654.778 where: short stacking energy: -284.337 Base-Backbone interact. energy: -1.161 local terms energy: -273.322521 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -76.494 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -950.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.870970 (E_RNA) where: Base-Base interactions energy: -660.290 where: short stacking energy: -297.007 Base-Backbone interact. energy: -0.373 local terms energy: -290.207833 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -91.531 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -878.710173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.710173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.710173 (E_RNA) where: Base-Base interactions energy: -626.480 where: short stacking energy: -260.623 Base-Backbone interact. energy: -1.519 local terms energy: -250.711358 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -64.227 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -853.134369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.134369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.134369 (E_RNA) where: Base-Base interactions energy: -593.393 where: short stacking energy: -243.635 Base-Backbone interact. energy: 1.462 local terms energy: -261.203005 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -764.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.045309 (E_RNA) where: Base-Base interactions energy: -534.485 where: short stacking energy: -210.388 Base-Backbone interact. energy: 0.287 local terms energy: -229.848120 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -752.865209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.865209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.865209 (E_RNA) where: Base-Base interactions energy: -531.403 where: short stacking energy: -224.106 Base-Backbone interact. energy: -0.360 local terms energy: -221.102213 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -636.226174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.226174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.226174 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -174.862 Base-Backbone interact. energy: -2.112 local terms energy: -210.465092 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -632.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.146706 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -189.970 Base-Backbone interact. energy: -0.491 local terms energy: -192.226899 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -473.763305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.763305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763305 (E_RNA) where: Base-Base interactions energy: -285.422 where: short stacking energy: -129.391 Base-Backbone interact. energy: -1.875 local terms energy: -186.466379 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -965.845599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.845599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.845599 (E_RNA) where: Base-Base interactions energy: -666.591 where: short stacking energy: -290.029 Base-Backbone interact. energy: -2.725 local terms energy: -296.529770 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -948.534170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.534170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.534170 (E_RNA) where: Base-Base interactions energy: -666.146 where: short stacking energy: -275.040 Base-Backbone interact. energy: -1.053 local terms energy: -281.335408 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -886.543818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.543818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.543818 (E_RNA) where: Base-Base interactions energy: -642.921 where: short stacking energy: -263.192 Base-Backbone interact. energy: 0.817 local terms energy: -244.439572 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -920.450564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.450564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.450564 (E_RNA) where: Base-Base interactions energy: -640.871 where: short stacking energy: -281.117 Base-Backbone interact. energy: -0.151 local terms energy: -279.427634 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -871.160769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.160769 (E_RNA) where: Base-Base interactions energy: -625.565 where: short stacking energy: -265.241 Base-Backbone interact. energy: -1.528 local terms energy: -244.068466 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -778.970511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.970511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.970511 (E_RNA) where: Base-Base interactions energy: -547.122 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.484 local terms energy: -231.364836 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -62.663 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -770.750799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.750799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.750799 (E_RNA) where: Base-Base interactions energy: -541.222 where: short stacking energy: -225.384 Base-Backbone interact. energy: -1.320 local terms energy: -228.209418 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -638.538220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.538220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.538220 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -189.196 Base-Backbone interact. energy: -0.128 local terms energy: -207.425684 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -42.406 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -631.649171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.649171 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -189.111 Base-Backbone interact. energy: 0.198 local terms energy: -189.918025 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -500.813512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813512 (E_RNA) where: Base-Base interactions energy: -335.570 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.762 local terms energy: -164.482187 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -950.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.532153 (E_RNA) where: Base-Base interactions energy: -669.153 where: short stacking energy: -305.406 Base-Backbone interact. energy: -0.527 local terms energy: -280.851270 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -83.379 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -907.984090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.984090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.984090 (E_RNA) where: Base-Base interactions energy: -636.219 where: short stacking energy: -269.940 Base-Backbone interact. energy: -1.228 local terms energy: -270.536852 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -910.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.698646 (E_RNA) where: Base-Base interactions energy: -643.361 where: short stacking energy: -266.906 Base-Backbone interact. energy: -0.568 local terms energy: -266.769426 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -910.657564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.657564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.657564 (E_RNA) where: Base-Base interactions energy: -646.519 where: short stacking energy: -271.291 Base-Backbone interact. energy: 0.279 local terms energy: -264.417651 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -77.225 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -847.637725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.637725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.637725 (E_RNA) where: Base-Base interactions energy: -602.977 where: short stacking energy: -243.874 Base-Backbone interact. energy: -1.641 local terms energy: -243.020278 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -808.549262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.549262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.549262 (E_RNA) where: Base-Base interactions energy: -572.536 where: short stacking energy: -250.500 Base-Backbone interact. energy: -0.649 local terms energy: -235.364853 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -767.952899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.952899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.952899 (E_RNA) where: Base-Base interactions energy: -517.115 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.330 local terms energy: -250.507406 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -662.548043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.548043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.548043 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -192.229 Base-Backbone interact. energy: -1.418 local terms energy: -221.820202 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -616.957399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957399 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -178.598 Base-Backbone interact. energy: -1.199 local terms energy: -199.068227 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -460.999326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.999326 (E_RNA) where: Base-Base interactions energy: -300.507 where: short stacking energy: -130.442 Base-Backbone interact. energy: 2.999 local terms energy: -163.490595 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -14.947 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -964.554985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.554985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.554985 (E_RNA) where: Base-Base interactions energy: -676.642 where: short stacking energy: -304.602 Base-Backbone interact. energy: -1.367 local terms energy: -286.545280 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -942.671728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.671728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.671728 (E_RNA) where: Base-Base interactions energy: -666.545 where: short stacking energy: -288.569 Base-Backbone interact. energy: 0.939 local terms energy: -277.065896 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -910.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.831714 (E_RNA) where: Base-Base interactions energy: -648.834 where: short stacking energy: -278.400 Base-Backbone interact. energy: -1.022 local terms energy: -260.975832 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -81.287 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -862.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.443719 (E_RNA) where: Base-Base interactions energy: -610.636 where: short stacking energy: -257.255 Base-Backbone interact. energy: -0.676 local terms energy: -251.131494 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -863.874770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.874770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.874770 (E_RNA) where: Base-Base interactions energy: -602.167 where: short stacking energy: -264.078 Base-Backbone interact. energy: -1.851 local terms energy: -259.856834 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -801.894639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.894639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894639 (E_RNA) where: Base-Base interactions energy: -553.890 where: short stacking energy: -236.613 Base-Backbone interact. energy: -0.888 local terms energy: -247.116740 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -750.747068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.747068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.747068 (E_RNA) where: Base-Base interactions energy: -527.615 where: short stacking energy: -236.113 Base-Backbone interact. energy: -0.784 local terms energy: -222.347751 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -57.644 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -665.100717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.100717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.100717 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -194.203 Base-Backbone interact. energy: -0.317 local terms energy: -215.843387 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -559.342437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342437 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -157.065 Base-Backbone interact. energy: 1.774 local terms energy: -193.321616 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -32.999 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -492.929425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.929425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929425 (E_RNA) where: Base-Base interactions energy: -309.799 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.739 local terms energy: -182.391231 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -962.004861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.004861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.004861 (E_RNA) where: Base-Base interactions energy: -678.005 where: short stacking energy: -301.577 Base-Backbone interact. energy: -1.728 local terms energy: -282.272061 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -85.826 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -956.748893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.748893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.748893 (E_RNA) where: Base-Base interactions energy: -665.337 where: short stacking energy: -282.839 Base-Backbone interact. energy: 0.212 local terms energy: -291.623156 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -79.491 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: 325 Temperature: 1.000000 Total energy: -948.545551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.545551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.545551 (E_RNA) where: Base-Base interactions energy: -658.586 where: short stacking energy: -295.141 Base-Backbone interact. energy: -0.205 local terms energy: -289.754585 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -91.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -892.650080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.650080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.650080 (E_RNA) where: Base-Base interactions energy: -625.811 where: short stacking energy: -261.868 Base-Backbone interact. energy: 0.274 local terms energy: -267.113797 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -74.069 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -877.326994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.326994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.326994 (E_RNA) where: Base-Base interactions energy: -626.147 where: short stacking energy: -261.995 Base-Backbone interact. energy: -0.674 local terms energy: -250.505970 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -800.545123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.545123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.545123 (E_RNA) where: Base-Base interactions energy: -564.440 where: short stacking energy: -252.381 Base-Backbone interact. energy: -0.483 local terms energy: -235.622492 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -58.892 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -770.641199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.641199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.641199 (E_RNA) where: Base-Base interactions energy: -531.657 where: short stacking energy: -226.630 Base-Backbone interact. energy: -0.273 local terms energy: -238.711530 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -600.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700180 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -192.141 Base-Backbone interact. energy: -0.441 local terms energy: -199.541476 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -634.571513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.571513 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -190.144 Base-Backbone interact. energy: -1.213 local terms energy: -191.621822 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -41.844 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -467.018938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.018938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.018938 (E_RNA) where: Base-Base interactions energy: -291.559 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.951 local terms energy: -174.508460 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -965.034069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.034069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.034069 (E_RNA) where: Base-Base interactions energy: -679.667 where: short stacking energy: -284.231 Base-Backbone interact. energy: -1.226 local terms energy: -284.141581 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -80.981 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -935.425594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.425594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.425594 (E_RNA) where: Base-Base interactions energy: -653.705 where: short stacking energy: -290.022 Base-Backbone interact. energy: -0.591 local terms energy: -281.130023 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -83.712 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -938.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.491996 (E_RNA) where: Base-Base interactions energy: -638.883 where: short stacking energy: -286.052 Base-Backbone interact. energy: -1.588 local terms energy: -298.021466 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -889.590020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.590020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.590020 (E_RNA) where: Base-Base interactions energy: -616.565 where: short stacking energy: -249.265 Base-Backbone interact. energy: -2.687 local terms energy: -270.337356 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -69.140 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -865.551454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.551454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.551454 (E_RNA) where: Base-Base interactions energy: -619.218 where: short stacking energy: -275.411 Base-Backbone interact. energy: -0.511 local terms energy: -245.823255 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -762.845344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.845344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.845344 (E_RNA) where: Base-Base interactions energy: -530.778 where: short stacking energy: -224.480 Base-Backbone interact. energy: -0.731 local terms energy: -231.337031 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -56.173 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -766.195887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.195887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.195887 (E_RNA) where: Base-Base interactions energy: -523.929 where: short stacking energy: -229.205 Base-Backbone interact. energy: -0.520 local terms energy: -241.746631 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -594.132249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132249 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -182.246 Base-Backbone interact. energy: -0.263 local terms energy: -201.527922 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -624.689302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.689302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.689302 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -178.735 Base-Backbone interact. energy: 2.602 local terms energy: -213.923231 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -445.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295810 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -119.509 Base-Backbone interact. energy: -1.612 local terms energy: -176.162540 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -951.294288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.294288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.294288 (E_RNA) where: Base-Base interactions energy: -665.283 where: short stacking energy: -285.339 Base-Backbone interact. energy: -1.142 local terms energy: -284.869840 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -960.353611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.353611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.353611 (E_RNA) where: Base-Base interactions energy: -674.644 where: short stacking energy: -297.394 Base-Backbone interact. energy: -0.695 local terms energy: -285.013921 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -920.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.709019 (E_RNA) where: Base-Base interactions energy: -657.229 where: short stacking energy: -279.943 Base-Backbone interact. energy: -0.523 local terms energy: -262.957541 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -79.191 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -885.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.744985 (E_RNA) where: Base-Base interactions energy: -621.951 where: short stacking energy: -272.277 Base-Backbone interact. energy: -0.390 local terms energy: -263.403693 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -69.064 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: 327 Temperature: 1.100000 Total energy: -872.670510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.670510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.670510 (E_RNA) where: Base-Base interactions energy: -604.283 where: short stacking energy: -258.819 Base-Backbone interact. energy: -0.704 local terms energy: -267.683710 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -71.756 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: 327 Temperature: 1.150000 Total energy: -767.747476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.747476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.747476 (E_RNA) where: Base-Base interactions energy: -559.427 where: short stacking energy: -236.343 Base-Backbone interact. energy: 2.892 local terms energy: -211.212628 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -819.545782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.545782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.545782 (E_RNA) where: Base-Base interactions energy: -588.080 where: short stacking energy: -244.159 Base-Backbone interact. energy: -1.664 local terms energy: -229.802263 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -663.215643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.215643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.215643 (E_RNA) where: Base-Base interactions energy: -449.762 where: short stacking energy: -200.820 Base-Backbone interact. energy: 0.248 local terms energy: -213.701367 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -41.279 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -588.971660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971660 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -179.734 Base-Backbone interact. energy: -1.192 local terms energy: -200.130535 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -473.438083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.438083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.438083 (E_RNA) where: Base-Base interactions energy: -320.206 where: short stacking energy: -160.974 Base-Backbone interact. energy: -1.522 local terms energy: -151.709550 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -30.023 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -956.357331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.357331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.357331 (E_RNA) where: Base-Base interactions energy: -660.144 where: short stacking energy: -281.132 Base-Backbone interact. energy: -1.141 local terms energy: -295.072132 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -82.729 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -948.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.258543 (E_RNA) where: Base-Base interactions energy: -664.940 where: short stacking energy: -282.456 Base-Backbone interact. energy: -0.465 local terms energy: -282.853365 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -909.941242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.941242 (E_RNA) where: Base-Base interactions energy: -640.978 where: short stacking energy: -273.848 Base-Backbone interact. energy: -0.296 local terms energy: -268.667175 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -895.889469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.889469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.889469 (E_RNA) where: Base-Base interactions energy: -612.597 where: short stacking energy: -281.383 Base-Backbone interact. energy: -0.315 local terms energy: -282.977584 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -838.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.720193 (E_RNA) where: Base-Base interactions energy: -594.629 where: short stacking energy: -253.710 Base-Backbone interact. energy: 1.398 local terms energy: -245.489390 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -763.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.359423 (E_RNA) where: Base-Base interactions energy: -533.458 where: short stacking energy: -224.432 Base-Backbone interact. energy: -0.394 local terms energy: -229.507808 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -50.566 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -824.662925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.662925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.662925 (E_RNA) where: Base-Base interactions energy: -581.915 where: short stacking energy: -230.744 Base-Backbone interact. energy: 1.014 local terms energy: -243.762062 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -645.879882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.879882 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -183.814 Base-Backbone interact. energy: -0.096 local terms energy: -207.585616 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -40.105 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: 328 Temperature: 1.300000 Total energy: -540.399693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.399693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399693 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -162.953 Base-Backbone interact. energy: -1.057 local terms energy: -187.490479 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -36.121 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -500.819141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.819141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819141 (E_RNA) where: Base-Base interactions energy: -322.917 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.238 local terms energy: -177.664335 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -955.845894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.845894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.845894 (E_RNA) where: Base-Base interactions energy: -663.018 where: short stacking energy: -309.973 Base-Backbone interact. energy: -0.729 local terms energy: -292.099273 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -965.842318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.842318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.842318 (E_RNA) where: Base-Base interactions energy: -672.288 where: short stacking energy: -292.160 Base-Backbone interact. energy: -1.182 local terms energy: -292.371447 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -85.211 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -920.578045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.578045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.578045 (E_RNA) where: Base-Base interactions energy: -653.946 where: short stacking energy: -274.781 Base-Backbone interact. energy: -1.746 local terms energy: -264.886023 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -885.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.385730 (E_RNA) where: Base-Base interactions energy: -622.523 where: short stacking energy: -269.092 Base-Backbone interact. energy: 1.022 local terms energy: -263.885593 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -864.454281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.454281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.454281 (E_RNA) where: Base-Base interactions energy: -611.067 where: short stacking energy: -261.120 Base-Backbone interact. energy: -0.459 local terms energy: -252.928736 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -840.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.424097 (E_RNA) where: Base-Base interactions energy: -609.933 where: short stacking energy: -252.579 Base-Backbone interact. energy: -0.918 local terms energy: -229.573074 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -772.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.939590 (E_RNA) where: Base-Base interactions energy: -538.005 where: short stacking energy: -242.069 Base-Backbone interact. energy: 1.075 local terms energy: -236.008960 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -648.450482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.450482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.450482 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -184.244 Base-Backbone interact. energy: -1.185 local terms energy: -206.189981 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -515.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890366 (E_RNA) where: Base-Base interactions energy: -346.274 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.549 local terms energy: -169.066906 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -550.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611585 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -169.969 Base-Backbone interact. energy: 0.240 local terms energy: -187.134469 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -976.279733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.279733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.279733 (E_RNA) where: Base-Base interactions energy: -684.111 where: short stacking energy: -307.692 Base-Backbone interact. energy: -1.571 local terms energy: -290.598306 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -89.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -958.902305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.902305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.902305 (E_RNA) where: Base-Base interactions energy: -679.130 where: short stacking energy: -295.872 Base-Backbone interact. energy: 0.180 local terms energy: -279.952700 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -925.320977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.320977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.320977 (E_RNA) where: Base-Base interactions energy: -655.280 where: short stacking energy: -275.804 Base-Backbone interact. energy: -1.430 local terms energy: -268.611189 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -881.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.869990 (E_RNA) where: Base-Base interactions energy: -623.159 where: short stacking energy: -267.052 Base-Backbone interact. energy: -1.181 local terms energy: -257.529678 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -864.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.613366 (E_RNA) where: Base-Base interactions energy: -613.842 where: short stacking energy: -256.865 Base-Backbone interact. energy: -0.259 local terms energy: -250.512596 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -69.936 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -825.972836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.972836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.972836 (E_RNA) where: Base-Base interactions energy: -570.657 where: short stacking energy: -234.825 Base-Backbone interact. energy: -1.386 local terms energy: -253.929991 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -64.529 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -743.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816889 (E_RNA) where: Base-Base interactions energy: -508.186 where: short stacking energy: -220.961 Base-Backbone interact. energy: -0.395 local terms energy: -235.236454 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -640.883067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.883067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.883067 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -194.806 Base-Backbone interact. energy: 0.002 local terms energy: -208.303779 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -585.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983563 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -169.925 Base-Backbone interact. energy: -1.049 local terms energy: -200.427744 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -527.208152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208152 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.526 local terms energy: -191.576774 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -31.408 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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -972.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.478302 (E_RNA) where: Base-Base interactions energy: -675.738 where: short stacking energy: -312.256 Base-Backbone interact. energy: -1.153 local terms energy: -295.586774 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -929.753432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.753432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.753432 (E_RNA) where: Base-Base interactions energy: -648.556 where: short stacking energy: -272.990 Base-Backbone interact. energy: -0.573 local terms energy: -280.625005 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -72.274 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -907.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.711865 (E_RNA) where: Base-Base interactions energy: -647.670 where: short stacking energy: -279.226 Base-Backbone interact. energy: -2.144 local terms energy: -257.897378 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -73.476 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -845.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.399226 (E_RNA) where: Base-Base interactions energy: -589.009 where: short stacking energy: -258.589 Base-Backbone interact. energy: -1.588 local terms energy: -254.802497 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -884.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.228292 (E_RNA) where: Base-Base interactions energy: -609.272 where: short stacking energy: -261.009 Base-Backbone interact. energy: -1.148 local terms energy: -273.808308 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -828.356319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.356319 (E_RNA) where: Base-Base interactions energy: -580.225 where: short stacking energy: -239.239 Base-Backbone interact. energy: -0.710 local terms energy: -247.421427 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -67.944 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -738.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.727900 (E_RNA) where: Base-Base interactions energy: -517.103 where: short stacking energy: -224.498 Base-Backbone interact. energy: -0.361 local terms energy: -221.263205 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -704.551299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.551299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.551299 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -212.108 Base-Backbone interact. energy: 7.243 local terms energy: -210.648345 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -47.176 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -593.766979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766979 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -189.985 Base-Backbone interact. energy: -1.416 local terms energy: -221.901900 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -503.410111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.410111 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -129.006 Base-Backbone interact. energy: 4.079 local terms energy: -196.686901 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -984.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.477108 (E_RNA) where: Base-Base interactions energy: -681.251 where: short stacking energy: -320.752 Base-Backbone interact. energy: -0.843 local terms energy: -302.383365 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -954.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.004887 (E_RNA) where: Base-Base interactions energy: -676.127 where: short stacking energy: -288.431 Base-Backbone interact. energy: -1.035 local terms energy: -276.843634 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -71.245 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -907.545233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.545233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.545233 (E_RNA) where: Base-Base interactions energy: -641.004 where: short stacking energy: -264.027 Base-Backbone interact. energy: -1.582 local terms energy: -264.958699 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -73.998 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -854.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.525114 (E_RNA) where: Base-Base interactions energy: -589.509 where: short stacking energy: -263.007 Base-Backbone interact. energy: -1.616 local terms energy: -263.399882 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -78.190 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -884.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.641391 (E_RNA) where: Base-Base interactions energy: -637.070 where: short stacking energy: -258.044 Base-Backbone interact. energy: -0.741 local terms energy: -246.829954 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -805.963889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.963889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.963889 (E_RNA) where: Base-Base interactions energy: -571.586 where: short stacking energy: -251.884 Base-Backbone interact. energy: -0.199 local terms energy: -234.178540 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -741.924586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.924586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.924586 (E_RNA) where: Base-Base interactions energy: -490.599 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.917 local terms energy: -250.408698 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -62.021 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: 332 Temperature: 1.250000 Total energy: -751.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338390 (E_RNA) where: Base-Base interactions energy: -524.886 where: short stacking energy: -212.689 Base-Backbone interact. energy: 5.465 local terms energy: -231.917768 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -592.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464457 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.873 local terms energy: -208.366195 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -45.535 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -499.505905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.505905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505905 (E_RNA) where: Base-Base interactions energy: -312.270 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.221 local terms energy: -187.014805 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -22.173 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: 333 Temperature: 0.900000 Total energy: -957.406523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.406523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.406523 (E_RNA) where: Base-Base interactions energy: -661.007 where: short stacking energy: -287.324 Base-Backbone interact. energy: -0.306 local terms energy: -296.093547 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -87.390 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -933.917002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.917002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.917002 (E_RNA) where: Base-Base interactions energy: -655.674 where: short stacking energy: -279.864 Base-Backbone interact. energy: -0.367 local terms energy: -277.876111 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -885.273624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.273624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.273624 (E_RNA) where: Base-Base interactions energy: -622.013 where: short stacking energy: -257.824 Base-Backbone interact. energy: 0.899 local terms energy: -264.159759 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -914.688411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.688411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.688411 (E_RNA) where: Base-Base interactions energy: -658.782 where: short stacking energy: -269.785 Base-Backbone interact. energy: -0.129 local terms energy: -255.777546 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -857.095292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.095292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.095292 (E_RNA) where: Base-Base interactions energy: -600.473 where: short stacking energy: -274.077 Base-Backbone interact. energy: -2.507 local terms energy: -254.114743 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -811.782517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.782517 (E_RNA) where: Base-Base interactions energy: -542.693 where: short stacking energy: -238.497 Base-Backbone interact. energy: -1.263 local terms energy: -267.826268 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -66.715 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -709.857506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.857506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.857506 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -225.292 Base-Backbone interact. energy: -0.382 local terms energy: -217.746145 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -707.919926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.919926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.919926 (E_RNA) where: Base-Base interactions energy: -491.774 where: short stacking energy: -214.620 Base-Backbone interact. energy: -0.237 local terms energy: -215.909301 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -53.427 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -579.257915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257915 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -170.715 Base-Backbone interact. energy: -1.505 local terms energy: -192.310454 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -453.826165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.826165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.826165 (E_RNA) where: Base-Base interactions energy: -305.010 where: short stacking energy: -144.363 Base-Backbone interact. energy: -1.284 local terms energy: -147.532102 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -973.968039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.968039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.968039 (E_RNA) where: Base-Base interactions energy: -665.962 where: short stacking energy: -303.139 Base-Backbone interact. energy: -0.431 local terms energy: -307.574808 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -925.213565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.213565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.213565 (E_RNA) where: Base-Base interactions energy: -647.876 where: short stacking energy: -270.540 Base-Backbone interact. energy: -1.559 local terms energy: -275.778481 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -70.991 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -905.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.178576 (E_RNA) where: Base-Base interactions energy: -622.437 where: short stacking energy: -258.130 Base-Backbone interact. energy: -0.420 local terms energy: -282.321570 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -867.907164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.907164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.907164 (E_RNA) where: Base-Base interactions energy: -612.321 where: short stacking energy: -263.169 Base-Backbone interact. energy: -0.683 local terms energy: -254.903522 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -71.847 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -838.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.068889 (E_RNA) where: Base-Base interactions energy: -573.672 where: short stacking energy: -244.651 Base-Backbone interact. energy: -0.458 local terms energy: -263.939552 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -826.098996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.098996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.098996 (E_RNA) where: Base-Base interactions energy: -577.243 where: short stacking energy: -244.672 Base-Backbone interact. energy: -1.171 local terms energy: -247.684809 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -726.066951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.066951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.066951 (E_RNA) where: Base-Base interactions energy: -512.495 where: short stacking energy: -218.246 Base-Backbone interact. energy: 0.472 local terms energy: -214.044137 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -665.673579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.673579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.673579 (E_RNA) where: Base-Base interactions energy: -459.501 where: short stacking energy: -191.980 Base-Backbone interact. energy: 1.473 local terms energy: -207.645508 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -574.582982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582982 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.736 local terms energy: -199.497266 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -401.027021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.027021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.027021 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -114.385 Base-Backbone interact. energy: 1.057 local terms energy: -155.591922 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -8.552 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -978.390171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.390171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.390171 (E_RNA) where: Base-Base interactions energy: -671.853 where: short stacking energy: -314.585 Base-Backbone interact. energy: -0.988 local terms energy: -305.548669 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -89.537 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -928.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.424948 (E_RNA) where: Base-Base interactions energy: -663.002 where: short stacking energy: -268.144 Base-Backbone interact. energy: -0.658 local terms energy: -264.765314 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -906.429281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.429281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.429281 (E_RNA) where: Base-Base interactions energy: -640.040 where: short stacking energy: -252.547 Base-Backbone interact. energy: -0.700 local terms energy: -265.688672 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -70.804 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -889.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.824112 (E_RNA) where: Base-Base interactions energy: -627.678 where: short stacking energy: -262.371 Base-Backbone interact. energy: -0.954 local terms energy: -261.192007 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -855.118187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.118187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.118187 (E_RNA) where: Base-Base interactions energy: -589.445 where: short stacking energy: -262.811 Base-Backbone interact. energy: -0.856 local terms energy: -264.817426 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -819.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.503075 (E_RNA) where: Base-Base interactions energy: -574.848 where: short stacking energy: -239.106 Base-Backbone interact. energy: -0.237 local terms energy: -244.418019 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -726.410702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.410702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.410702 (E_RNA) where: Base-Base interactions energy: -504.055 where: short stacking energy: -211.688 Base-Backbone interact. energy: 7.658 local terms energy: -230.013645 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -733.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.027398 (E_RNA) where: Base-Base interactions energy: -522.506 where: short stacking energy: -213.483 Base-Backbone interact. energy: 3.547 local terms energy: -214.068198 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.408 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -585.753372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753372 (E_RNA) where: Base-Base interactions energy: -371.233 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.341 local terms energy: -214.179333 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -439.046904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.046904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.046904 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -119.920 Base-Backbone interact. energy: 0.311 local terms energy: -181.920144 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -974.030798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.030798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.030798 (E_RNA) where: Base-Base interactions energy: -673.636 where: short stacking energy: -311.091 Base-Backbone interact. energy: 2.120 local terms energy: -302.514697 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -89.584 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -921.861927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.861927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.861927 (E_RNA) where: Base-Base interactions energy: -657.435 where: short stacking energy: -266.696 Base-Backbone interact. energy: 0.387 local terms energy: -264.813438 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -928.122200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.122200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.122200 (E_RNA) where: Base-Base interactions energy: -655.736 where: short stacking energy: -272.237 Base-Backbone interact. energy: -0.947 local terms energy: -271.438390 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -75.912 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -886.241358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.241358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.241358 (E_RNA) where: Base-Base interactions energy: -620.141 where: short stacking energy: -264.065 Base-Backbone interact. energy: 0.219 local terms energy: -266.319937 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -71.292 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -869.756061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.756061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.756061 (E_RNA) where: Base-Base interactions energy: -623.730 where: short stacking energy: -259.237 Base-Backbone interact. energy: 0.589 local terms energy: -246.614939 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -823.792626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.792626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.792626 (E_RNA) where: Base-Base interactions energy: -565.931 where: short stacking energy: -238.618 Base-Backbone interact. energy: -1.907 local terms energy: -255.954145 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -63.891 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: 336 Temperature: 1.200000 Total energy: -776.624021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.624021 (E_RNA) where: Base-Base interactions energy: -526.554 where: short stacking energy: -234.087 Base-Backbone interact. energy: -1.183 local terms energy: -248.887327 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -714.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.644293 (E_RNA) where: Base-Base interactions energy: -491.935 where: short stacking energy: -208.277 Base-Backbone interact. energy: 0.621 local terms energy: -223.330637 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -582.384290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384290 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -190.420 Base-Backbone interact. energy: 2.347 local terms energy: -207.495930 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -424.002840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.002840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002840 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -116.415 Base-Backbone interact. energy: 0.295 local terms energy: -192.638412 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -957.511288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.511288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.511288 (E_RNA) where: Base-Base interactions energy: -662.768 where: short stacking energy: -298.234 Base-Backbone interact. energy: -0.990 local terms energy: -293.752925 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -935.359830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.359830 (E_RNA) where: Base-Base interactions energy: -662.493 where: short stacking energy: -280.156 Base-Backbone interact. energy: -1.311 local terms energy: -271.555902 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -72.210 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: 337 Temperature: 1.000000 Total energy: -919.861628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.861628 (E_RNA) where: Base-Base interactions energy: -656.803 where: short stacking energy: -285.475 Base-Backbone interact. energy: -0.477 local terms energy: -262.581484 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -896.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.842396 (E_RNA) where: Base-Base interactions energy: -632.006 where: short stacking energy: -270.932 Base-Backbone interact. energy: -0.620 local terms energy: -264.216314 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -840.572398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.572398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.572398 (E_RNA) where: Base-Base interactions energy: -582.067 where: short stacking energy: -257.333 Base-Backbone interact. energy: -0.404 local terms energy: -258.101914 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -816.098195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.098195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.098195 (E_RNA) where: Base-Base interactions energy: -582.481 where: short stacking energy: -233.478 Base-Backbone interact. energy: -1.887 local terms energy: -231.730892 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -758.626836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.626836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.626836 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -213.099 Base-Backbone interact. energy: -1.277 local terms energy: -235.908143 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -730.085333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.085333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.085333 (E_RNA) where: Base-Base interactions energy: -495.841 where: short stacking energy: -240.805 Base-Backbone interact. energy: 5.021 local terms energy: -239.265068 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -64.900 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -569.457537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457537 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -162.035 Base-Backbone interact. energy: -1.276 local terms energy: -186.555588 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -423.467552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.467552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.467552 (E_RNA) where: Base-Base interactions energy: -286.258 where: short stacking energy: -135.874 Base-Backbone interact. energy: 5.769 local terms energy: -142.978438 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -18.047 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -959.948567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.948567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.948567 (E_RNA) where: Base-Base interactions energy: -670.784 where: short stacking energy: -295.100 Base-Backbone interact. energy: -0.095 local terms energy: -289.070188 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -967.680150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.680150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.680150 (E_RNA) where: Base-Base interactions energy: -686.444 where: short stacking energy: -293.189 Base-Backbone interact. energy: -0.541 local terms energy: -280.694814 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -955.576620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.576620 (E_RNA) where: Base-Base interactions energy: -692.086 where: short stacking energy: -290.155 Base-Backbone interact. energy: 0.894 local terms energy: -264.384490 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -75.957 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -890.382971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.382971 (E_RNA) where: Base-Base interactions energy: -636.698 where: short stacking energy: -243.295 Base-Backbone interact. energy: 1.155 local terms energy: -254.840159 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -863.735424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.735424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.735424 (E_RNA) where: Base-Base interactions energy: -611.215 where: short stacking energy: -263.649 Base-Backbone interact. energy: 0.646 local terms energy: -253.165687 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -806.052400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.052400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.052400 (E_RNA) where: Base-Base interactions energy: -563.478 where: short stacking energy: -241.510 Base-Backbone interact. energy: -0.523 local terms energy: -242.050909 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -740.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.114554 (E_RNA) where: Base-Base interactions energy: -523.937 where: short stacking energy: -214.470 Base-Backbone interact. energy: -0.769 local terms energy: -215.408619 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -766.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.100414 (E_RNA) where: Base-Base interactions energy: -540.638 where: short stacking energy: -236.551 Base-Backbone interact. energy: 1.795 local terms energy: -227.257731 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -553.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817325 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -157.141 Base-Backbone interact. energy: -1.681 local terms energy: -186.548309 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -400.699446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.699446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.699446 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -112.332 Base-Backbone interact. energy: 4.365 local terms energy: -173.125333 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -977.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.246310 (E_RNA) where: Base-Base interactions energy: -670.056 where: short stacking energy: -306.921 Base-Backbone interact. energy: 0.896 local terms energy: -308.086129 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -90.387 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -948.830355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.830355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.830355 (E_RNA) where: Base-Base interactions energy: -674.554 where: short stacking energy: -287.903 Base-Backbone interact. energy: 1.249 local terms energy: -275.525241 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -70.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -934.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.224826 (E_RNA) where: Base-Base interactions energy: -664.679 where: short stacking energy: -291.896 Base-Backbone interact. energy: -0.373 local terms energy: -269.172377 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -884.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.839411 (E_RNA) where: Base-Base interactions energy: -625.855 where: short stacking energy: -248.601 Base-Backbone interact. energy: -0.463 local terms energy: -258.522201 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -833.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.556979 (E_RNA) where: Base-Base interactions energy: -599.033 where: short stacking energy: -249.190 Base-Backbone interact. energy: -2.112 local terms energy: -232.411878 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -69.572 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -834.478216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.478216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.478216 (E_RNA) where: Base-Base interactions energy: -586.872 where: short stacking energy: -242.412 Base-Backbone interact. energy: -2.107 local terms energy: -245.499839 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -785.659526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.659526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.659526 (E_RNA) where: Base-Base interactions energy: -541.720 where: short stacking energy: -213.015 Base-Backbone interact. energy: -0.681 local terms energy: -243.259105 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -748.080764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.080764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.080764 (E_RNA) where: Base-Base interactions energy: -534.932 where: short stacking energy: -218.603 Base-Backbone interact. energy: 0.147 local terms energy: -213.295060 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -565.043675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043675 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -169.914 Base-Backbone interact. energy: 0.524 local terms energy: -178.157235 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -399.587953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.587953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.587953 (E_RNA) where: Base-Base interactions energy: -240.095 where: short stacking energy: -140.784 Base-Backbone interact. energy: -1.508 local terms energy: -157.985565 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -12.807 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -966.404091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.404091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.404091 (E_RNA) where: Base-Base interactions energy: -683.811 where: short stacking energy: -285.689 Base-Backbone interact. energy: -0.852 local terms energy: -281.741293 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -76.465 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: 340 Temperature: 0.950000 Total energy: -963.488941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.488941 (E_RNA) where: Base-Base interactions energy: -675.170 where: short stacking energy: -313.156 Base-Backbone interact. energy: -0.254 local terms energy: -288.064848 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -89.068 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -955.914203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.914203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.914203 (E_RNA) where: Base-Base interactions energy: -664.205 where: short stacking energy: -281.835 Base-Backbone interact. energy: -0.339 local terms energy: -291.369236 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -902.736510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.736510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.736510 (E_RNA) where: Base-Base interactions energy: -649.029 where: short stacking energy: -254.576 Base-Backbone interact. energy: 3.840 local terms energy: -257.547837 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -870.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.341522 (E_RNA) where: Base-Base interactions energy: -605.574 where: short stacking energy: -261.652 Base-Backbone interact. energy: -1.020 local terms energy: -263.747443 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -850.225009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.225009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.225009 (E_RNA) where: Base-Base interactions energy: -597.765 where: short stacking energy: -249.484 Base-Backbone interact. energy: 1.954 local terms energy: -254.413939 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -771.678552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.678552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.678552 (E_RNA) where: Base-Base interactions energy: -541.788 where: short stacking energy: -213.094 Base-Backbone interact. energy: 0.414 local terms energy: -230.304595 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -60.152 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -740.701451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.701451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.701451 (E_RNA) where: Base-Base interactions energy: -509.575 where: short stacking energy: -215.542 Base-Backbone interact. energy: -0.308 local terms energy: -230.818949 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -593.954165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954165 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -175.112 Base-Backbone interact. energy: -1.133 local terms energy: -199.711740 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -36.915 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -396.122805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.122805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.122805 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.639 local terms energy: -163.223698 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -967.428747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.428747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.428747 (E_RNA) where: Base-Base interactions energy: -686.754 where: short stacking energy: -294.906 Base-Backbone interact. energy: -1.198 local terms energy: -279.477426 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -964.333332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.333332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.333332 (E_RNA) where: Base-Base interactions energy: -661.660 where: short stacking energy: -302.088 Base-Backbone interact. energy: 0.556 local terms energy: -303.230265 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -87.571 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -927.930420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.930420 (E_RNA) where: Base-Base interactions energy: -657.604 where: short stacking energy: -281.625 Base-Backbone interact. energy: -1.242 local terms energy: -269.084242 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -78.376 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -906.064404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.064404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.064404 (E_RNA) where: Base-Base interactions energy: -647.098 where: short stacking energy: -268.719 Base-Backbone interact. energy: -0.398 local terms energy: -258.568337 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -850.498846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.498846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.498846 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -252.664 Base-Backbone interact. energy: -1.318 local terms energy: -255.786772 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -850.833993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.833993 (E_RNA) where: Base-Base interactions energy: -590.861 where: short stacking energy: -250.606 Base-Backbone interact. energy: -2.818 local terms energy: -257.155349 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -782.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.332812 (E_RNA) where: Base-Base interactions energy: -544.537 where: short stacking energy: -246.883 Base-Backbone interact. energy: 0.587 local terms energy: -238.383323 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -759.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.065939 (E_RNA) where: Base-Base interactions energy: -528.568 where: short stacking energy: -218.098 Base-Backbone interact. energy: -0.499 local terms energy: -229.998880 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -565.187240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187240 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -170.014 Base-Backbone interact. energy: 0.261 local terms energy: -199.364725 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.401 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -350.756462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756462 (E_RNA) where: Base-Base interactions energy: -196.672 where: short stacking energy: -104.688 Base-Backbone interact. energy: 1.287 local terms energy: -155.371182 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -28.463 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -980.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.662440 (E_RNA) where: Base-Base interactions energy: -677.229 where: short stacking energy: -306.771 Base-Backbone interact. energy: -0.241 local terms energy: -303.193005 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -955.226608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.226608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.226608 (E_RNA) where: Base-Base interactions energy: -695.068 where: short stacking energy: -301.489 Base-Backbone interact. energy: 0.517 local terms energy: -260.675339 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -75.176 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -929.160402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.160402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.160402 (E_RNA) where: Base-Base interactions energy: -676.054 where: short stacking energy: -267.518 Base-Backbone interact. energy: 1.081 local terms energy: -254.187126 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -907.733914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.733914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.733914 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -283.823 Base-Backbone interact. energy: -0.751 local terms energy: -254.684743 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -867.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.870486 (E_RNA) where: Base-Base interactions energy: -605.828 where: short stacking energy: -280.728 Base-Backbone interact. energy: -0.272 local terms energy: -261.770698 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -72.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -801.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.592152 (E_RNA) where: Base-Base interactions energy: -561.122 where: short stacking energy: -230.994 Base-Backbone interact. energy: 0.697 local terms energy: -241.167155 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -755.277966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.277966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.277966 (E_RNA) where: Base-Base interactions energy: -530.294 where: short stacking energy: -218.753 Base-Backbone interact. energy: -0.494 local terms energy: -224.490436 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -721.435258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.435258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.435258 (E_RNA) where: Base-Base interactions energy: -514.238 where: short stacking energy: -222.114 Base-Backbone interact. energy: -0.274 local terms energy: -206.922713 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -580.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.544194 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -182.688 Base-Backbone interact. energy: -1.475 local terms energy: -185.054019 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -371.122409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.122409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.122409 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -109.370 Base-Backbone interact. energy: -1.198 local terms energy: -137.837257 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -966.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.508968 (E_RNA) where: Base-Base interactions energy: -679.121 where: short stacking energy: -285.355 Base-Backbone interact. energy: 1.914 local terms energy: -289.302422 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -82.037 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -940.195935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.195935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.195935 (E_RNA) where: Base-Base interactions energy: -660.082 where: short stacking energy: -268.458 Base-Backbone interact. energy: -0.226 local terms energy: -279.888690 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -69.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -907.641354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.641354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.641354 (E_RNA) where: Base-Base interactions energy: -639.735 where: short stacking energy: -270.818 Base-Backbone interact. energy: -0.928 local terms energy: -266.977948 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -923.604027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.604027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.604027 (E_RNA) where: Base-Base interactions energy: -651.365 where: short stacking energy: -280.271 Base-Backbone interact. energy: 0.605 local terms energy: -272.844240 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -849.984808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.984808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.984808 (E_RNA) where: Base-Base interactions energy: -609.562 where: short stacking energy: -257.988 Base-Backbone interact. energy: 0.389 local terms energy: -240.811500 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -71.979 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -814.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.989713 (E_RNA) where: Base-Base interactions energy: -569.056 where: short stacking energy: -224.094 Base-Backbone interact. energy: 1.482 local terms energy: -247.415601 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -736.940680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.940680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.940680 (E_RNA) where: Base-Base interactions energy: -529.793 where: short stacking energy: -229.555 Base-Backbone interact. energy: 0.523 local terms energy: -207.670188 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.341 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -678.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.804879 (E_RNA) where: Base-Base interactions energy: -482.061 where: short stacking energy: -190.652 Base-Backbone interact. energy: -0.911 local terms energy: -195.832410 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -583.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425614 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.801 local terms energy: -214.048504 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -36.801 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -348.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791214 (E_RNA) where: Base-Base interactions energy: -182.082 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.201 local terms energy: -166.508810 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -965.961956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.961956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.961956 (E_RNA) where: Base-Base interactions energy: -678.959 where: short stacking energy: -290.653 Base-Backbone interact. energy: -0.535 local terms energy: -286.468232 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -925.329308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.329308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.329308 (E_RNA) where: Base-Base interactions energy: -661.402 where: short stacking energy: -261.704 Base-Backbone interact. energy: 2.119 local terms energy: -266.045830 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -930.076546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.076546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.076546 (E_RNA) where: Base-Base interactions energy: -653.991 where: short stacking energy: -278.695 Base-Backbone interact. energy: -1.471 local terms energy: -274.614749 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -77.497 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -901.619233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.619233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.619233 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -266.821 Base-Backbone interact. energy: -0.739 local terms energy: -267.069689 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -853.752820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.752820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.752820 (E_RNA) where: Base-Base interactions energy: -613.982 where: short stacking energy: -251.558 Base-Backbone interact. energy: 0.548 local terms energy: -240.318404 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -851.495125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.495125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.495125 (E_RNA) where: Base-Base interactions energy: -607.117 where: short stacking energy: -267.280 Base-Backbone interact. energy: -1.520 local terms energy: -242.857500 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -738.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.761166 (E_RNA) where: Base-Base interactions energy: -498.561 where: short stacking energy: -203.804 Base-Backbone interact. energy: -3.317 local terms energy: -236.882599 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -758.451020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.451020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.451020 (E_RNA) where: Base-Base interactions energy: -525.022 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.305 local terms energy: -233.123515 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -580.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271416 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.348 local terms energy: -204.824075 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -369.404025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.404025 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.628 local terms energy: -164.821744 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -11.685 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -965.219906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.219906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.219906 (E_RNA) where: Base-Base interactions energy: -658.778 where: short stacking energy: -295.567 Base-Backbone interact. energy: -1.239 local terms energy: -305.203122 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -956.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.221145 (E_RNA) where: Base-Base interactions energy: -670.736 where: short stacking energy: -287.208 Base-Backbone interact. energy: -1.637 local terms energy: -283.848127 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -913.449401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.449401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449401 (E_RNA) where: Base-Base interactions energy: -661.139 where: short stacking energy: -259.516 Base-Backbone interact. energy: 0.476 local terms energy: -252.786662 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -880.932110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.932110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.932110 (E_RNA) where: Base-Base interactions energy: -619.855 where: short stacking energy: -267.669 Base-Backbone interact. energy: 0.989 local terms energy: -262.066336 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -863.356139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.356139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.356139 (E_RNA) where: Base-Base interactions energy: -605.123 where: short stacking energy: -253.801 Base-Backbone interact. energy: -0.326 local terms energy: -257.906895 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -68.619 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -857.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.659378 (E_RNA) where: Base-Base interactions energy: -596.924 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.477 local terms energy: -260.258648 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -734.612041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.612041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.612041 (E_RNA) where: Base-Base interactions energy: -518.851 where: short stacking energy: -240.775 Base-Backbone interact. energy: -0.033 local terms energy: -215.727439 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -56.449 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -677.932477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.932477 (E_RNA) where: Base-Base interactions energy: -467.290 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.214 local terms energy: -210.428755 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -567.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833164 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -170.716 Base-Backbone interact. energy: 1.499 local terms energy: -196.865818 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -45.690 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -385.262442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262442 (E_RNA) where: Base-Base interactions energy: -222.491 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.515 local terms energy: -162.256659 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -16.938 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -966.231825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.231825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.231825 (E_RNA) where: Base-Base interactions energy: -667.422 where: short stacking energy: -287.152 Base-Backbone interact. energy: -1.066 local terms energy: -297.743894 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -90.297 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -949.577909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.577909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.577909 (E_RNA) where: Base-Base interactions energy: -659.833 where: short stacking energy: -276.999 Base-Backbone interact. energy: -0.576 local terms energy: -289.168283 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -77.236 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -915.385100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.385100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.385100 (E_RNA) where: Base-Base interactions energy: -657.362 where: short stacking energy: -276.571 Base-Backbone interact. energy: -0.555 local terms energy: -257.468060 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -867.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.464879 (E_RNA) where: Base-Base interactions energy: -589.384 where: short stacking energy: -264.760 Base-Backbone interact. energy: -0.261 local terms energy: -277.819531 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -868.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.066638 (E_RNA) where: Base-Base interactions energy: -622.837 where: short stacking energy: -256.292 Base-Backbone interact. energy: -0.670 local terms energy: -244.560471 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -828.890129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.890129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.890129 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -254.190 Base-Backbone interact. energy: -0.962 local terms energy: -248.364546 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -746.744653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.744653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.744653 (E_RNA) where: Base-Base interactions energy: -530.386 where: short stacking energy: -219.890 Base-Backbone interact. energy: -1.352 local terms energy: -215.006440 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -659.542314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.542314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.542314 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -188.536 Base-Backbone interact. energy: -1.921 local terms energy: -199.061110 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -35.581 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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -577.324374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324374 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -183.867 Base-Backbone interact. energy: 0.790 local terms energy: -185.720973 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -37.762 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -359.715197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.715197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715197 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -104.012 Base-Backbone interact. energy: 3.386 local terms energy: -169.666610 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -11.022 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -969.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.657633 (E_RNA) where: Base-Base interactions energy: -686.179 where: short stacking energy: -311.585 Base-Backbone interact. energy: -0.763 local terms energy: -282.715701 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -90.562 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -928.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.307934 (E_RNA) where: Base-Base interactions energy: -672.078 where: short stacking energy: -273.310 Base-Backbone interact. energy: -0.600 local terms energy: -255.629666 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -920.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.056024 (E_RNA) where: Base-Base interactions energy: -650.792 where: short stacking energy: -274.508 Base-Backbone interact. energy: -1.033 local terms energy: -268.230891 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -893.907744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.907744 (E_RNA) where: Base-Base interactions energy: -632.972 where: short stacking energy: -259.436 Base-Backbone interact. energy: 1.596 local terms energy: -262.531454 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -850.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.573259 (E_RNA) where: Base-Base interactions energy: -586.232 where: short stacking energy: -253.923 Base-Backbone interact. energy: -0.747 local terms energy: -263.593568 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -74.081 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -855.522184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.522184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.522184 (E_RNA) where: Base-Base interactions energy: -594.018 where: short stacking energy: -249.279 Base-Backbone interact. energy: -2.000 local terms energy: -259.503547 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -742.797894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.797894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.797894 (E_RNA) where: Base-Base interactions energy: -521.060 where: short stacking energy: -215.011 Base-Backbone interact. energy: -0.908 local terms energy: -220.830140 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -55.669 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -626.673938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.673938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.673938 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.063 local terms energy: -204.029535 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -41.886 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -565.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287665 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -163.593 Base-Backbone interact. energy: 1.019 local terms energy: -184.084861 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -355.480517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.480517 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -108.639 Base-Backbone interact. energy: 0.393 local terms energy: -163.535638 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -955.076876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.076876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.076876 (E_RNA) where: Base-Base interactions energy: -688.441 where: short stacking energy: -279.362 Base-Backbone interact. energy: -0.404 local terms energy: -266.232096 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -70.774 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -959.466287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.466287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.466287 (E_RNA) where: Base-Base interactions energy: -662.839 where: short stacking energy: -299.881 Base-Backbone interact. energy: -0.328 local terms energy: -296.299220 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -88.458 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -914.112414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.112414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.112414 (E_RNA) where: Base-Base interactions energy: -658.344 where: short stacking energy: -266.593 Base-Backbone interact. energy: -0.184 local terms energy: -255.584445 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -895.183952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.183952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.183952 (E_RNA) where: Base-Base interactions energy: -624.473 where: short stacking energy: -269.708 Base-Backbone interact. energy: -0.943 local terms energy: -269.767599 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -73.553 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -864.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.146892 (E_RNA) where: Base-Base interactions energy: -596.168 where: short stacking energy: -254.174 Base-Backbone interact. energy: -0.343 local terms energy: -267.636594 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -801.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.162375 (E_RNA) where: Base-Base interactions energy: -559.272 where: short stacking energy: -228.421 Base-Backbone interact. energy: -1.908 local terms energy: -239.982602 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -66.747 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -736.891426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.891426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.891426 (E_RNA) where: Base-Base interactions energy: -506.496 where: short stacking energy: -217.124 Base-Backbone interact. energy: 0.999 local terms energy: -231.394522 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -644.114906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.114906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.114906 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.568 local terms energy: -210.670029 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -47.145 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -600.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356473 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -177.033 Base-Backbone interact. energy: 0.215 local terms energy: -211.666902 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -371.650418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650418 (E_RNA) where: Base-Base interactions energy: -213.930 where: short stacking energy: -101.619 Base-Backbone interact. energy: -1.411 local terms energy: -156.309232 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -973.572844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.572844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.572844 (E_RNA) where: Base-Base interactions energy: -690.636 where: short stacking energy: -288.230 Base-Backbone interact. energy: -1.290 local terms energy: -281.647255 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -933.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.195469 (E_RNA) where: Base-Base interactions energy: -656.298 where: short stacking energy: -296.838 Base-Backbone interact. energy: -0.582 local terms energy: -276.316005 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -71.093 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -918.490689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.490689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.490689 (E_RNA) where: Base-Base interactions energy: -639.622 where: short stacking energy: -266.245 Base-Backbone interact. energy: -0.068 local terms energy: -278.800425 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -908.816787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.816787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.816787 (E_RNA) where: Base-Base interactions energy: -641.345 where: short stacking energy: -283.583 Base-Backbone interact. energy: -0.253 local terms energy: -267.218721 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -83.016 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -868.347031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.347031 (E_RNA) where: Base-Base interactions energy: -628.399 where: short stacking energy: -255.776 Base-Backbone interact. energy: -1.588 local terms energy: -238.360203 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -804.182973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.182973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182973 (E_RNA) where: Base-Base interactions energy: -568.866 where: short stacking energy: -250.617 Base-Backbone interact. energy: -1.066 local terms energy: -234.250993 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -700.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.598057 (E_RNA) where: Base-Base interactions energy: -475.776 where: short stacking energy: -207.962 Base-Backbone interact. energy: 0.776 local terms energy: -225.598111 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -636.614153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.614153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614153 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -185.580 Base-Backbone interact. energy: -0.198 local terms energy: -221.483454 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -608.132139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132139 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -197.261 Base-Backbone interact. energy: -1.787 local terms energy: -197.077017 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -336.229215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.229215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229215 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -87.950 Base-Backbone interact. energy: 0.062 local terms energy: -163.337628 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -975.090624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.090624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.090624 (E_RNA) where: Base-Base interactions energy: -698.566 where: short stacking energy: -285.331 Base-Backbone interact. energy: -0.364 local terms energy: -276.161380 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -930.070454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.070454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.070454 (E_RNA) where: Base-Base interactions energy: -667.307 where: short stacking energy: -272.544 Base-Backbone interact. energy: -1.215 local terms energy: -261.547949 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -73.424 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -906.258413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.258413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.258413 (E_RNA) where: Base-Base interactions energy: -629.599 where: short stacking energy: -262.110 Base-Backbone interact. energy: -0.983 local terms energy: -275.676084 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -919.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.262328 (E_RNA) where: Base-Base interactions energy: -636.054 where: short stacking energy: -275.796 Base-Backbone interact. energy: -0.352 local terms energy: -282.856136 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -880.822824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.822824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.822824 (E_RNA) where: Base-Base interactions energy: -611.631 where: short stacking energy: -269.714 Base-Backbone interact. energy: -1.962 local terms energy: -267.229189 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -805.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.279401 (E_RNA) where: Base-Base interactions energy: -548.013 where: short stacking energy: -226.235 Base-Backbone interact. energy: -2.042 local terms energy: -255.224293 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -702.664860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.664860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.664860 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -195.608 Base-Backbone interact. energy: -0.265 local terms energy: -226.850430 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -615.730454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.730454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.730454 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -182.156 Base-Backbone interact. energy: -0.120 local terms energy: -195.533201 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -614.556293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.556293 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -209.176 Base-Backbone interact. energy: 0.643 local terms energy: -202.955657 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -350.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.217074 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -99.911 Base-Backbone interact. energy: -1.421 local terms energy: -162.108662 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -973.172071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.172071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.172071 (E_RNA) where: Base-Base interactions energy: -711.807 where: short stacking energy: -280.778 Base-Backbone interact. energy: 1.305 local terms energy: -262.670212 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -946.565100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.565100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.565100 (E_RNA) where: Base-Base interactions energy: -676.150 where: short stacking energy: -285.843 Base-Backbone interact. energy: -1.808 local terms energy: -268.606822 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -914.947392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.947392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.947392 (E_RNA) where: Base-Base interactions energy: -655.665 where: short stacking energy: -290.552 Base-Backbone interact. energy: -1.901 local terms energy: -257.381694 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -905.554019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.554019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.554019 (E_RNA) where: Base-Base interactions energy: -635.801 where: short stacking energy: -273.417 Base-Backbone interact. energy: -0.671 local terms energy: -269.082139 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -884.798041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.798041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.798041 (E_RNA) where: Base-Base interactions energy: -613.290 where: short stacking energy: -273.440 Base-Backbone interact. energy: -0.026 local terms energy: -271.482999 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -84.314 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -811.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.428258 (E_RNA) where: Base-Base interactions energy: -569.273 where: short stacking energy: -229.343 Base-Backbone interact. energy: -0.710 local terms energy: -241.445299 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -55.505 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -710.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.763013 (E_RNA) where: Base-Base interactions energy: -499.571 where: short stacking energy: -212.352 Base-Backbone interact. energy: -0.560 local terms energy: -210.632023 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -628.395900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.395900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.395900 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -196.450 Base-Backbone interact. energy: -0.706 local terms energy: -206.484199 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -48.581 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -605.368441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368441 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -187.399 Base-Backbone interact. energy: -0.775 local terms energy: -205.774381 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -362.541710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.541710 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -112.995 Base-Backbone interact. energy: -1.487 local terms energy: -156.536718 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -8.821 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -974.422652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.422652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.422652 (E_RNA) where: Base-Base interactions energy: -710.363 where: short stacking energy: -281.839 Base-Backbone interact. energy: -0.983 local terms energy: -263.076547 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -930.697834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.697834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.697834 (E_RNA) where: Base-Base interactions energy: -637.487 where: short stacking energy: -276.275 Base-Backbone interact. energy: -0.421 local terms energy: -292.790298 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -73.177 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: 352 Temperature: 1.000000 Total energy: -932.637562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.637562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.637562 (E_RNA) where: Base-Base interactions energy: -655.997 where: short stacking energy: -281.612 Base-Backbone interact. energy: -1.770 local terms energy: -274.869690 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -81.451 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -894.348580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.348580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.348580 (E_RNA) where: Base-Base interactions energy: -624.261 where: short stacking energy: -260.153 Base-Backbone interact. energy: -0.697 local terms energy: -269.390785 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -82.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -881.461834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.461834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.461834 (E_RNA) where: Base-Base interactions energy: -625.030 where: short stacking energy: -265.846 Base-Backbone interact. energy: 1.923 local terms energy: -258.355129 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -82.693 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -820.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.221172 (E_RNA) where: Base-Base interactions energy: -563.821 where: short stacking energy: -249.674 Base-Backbone interact. energy: 0.324 local terms energy: -256.723772 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -67.061 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -723.645152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.645152 (E_RNA) where: Base-Base interactions energy: -499.893 where: short stacking energy: -201.710 Base-Backbone interact. energy: -1.069 local terms energy: -222.682834 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -641.994687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.994687 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -195.537 Base-Backbone interact. energy: 1.415 local terms energy: -216.787173 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -613.435790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.435790 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -192.412 Base-Backbone interact. energy: -0.452 local terms energy: -212.384408 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -341.831683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.831683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.831683 (E_RNA) where: Base-Base interactions energy: -186.110 where: short stacking energy: -99.317 Base-Backbone interact. energy: -1.641 local terms energy: -154.081088 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -973.301851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.301851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.301851 (E_RNA) where: Base-Base interactions energy: -696.911 where: short stacking energy: -279.600 Base-Backbone interact. energy: 2.103 local terms energy: -278.493683 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -933.897412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.897412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.897412 (E_RNA) where: Base-Base interactions energy: -657.913 where: short stacking energy: -287.053 Base-Backbone interact. energy: 0.415 local terms energy: -276.399268 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -922.295996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.295996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.295996 (E_RNA) where: Base-Base interactions energy: -647.484 where: short stacking energy: -258.809 Base-Backbone interact. energy: -2.250 local terms energy: -272.562185 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -898.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.757481 (E_RNA) where: Base-Base interactions energy: -637.963 where: short stacking energy: -277.677 Base-Backbone interact. energy: -1.335 local terms energy: -259.459256 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -879.592382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.592382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.592382 (E_RNA) where: Base-Base interactions energy: -620.712 where: short stacking energy: -270.351 Base-Backbone interact. energy: -0.793 local terms energy: -258.088012 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -839.455525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.455525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.455525 (E_RNA) where: Base-Base interactions energy: -591.082 where: short stacking energy: -246.710 Base-Backbone interact. energy: -0.911 local terms energy: -247.462427 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -703.672397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.672397 (E_RNA) where: Base-Base interactions energy: -487.129 where: short stacking energy: -203.780 Base-Backbone interact. energy: -0.238 local terms energy: -216.305217 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -640.823723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.823723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.823723 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -186.625 Base-Backbone interact. energy: 1.814 local terms energy: -207.430088 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -45.057 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: 353 Temperature: 1.300000 Total energy: -589.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492749 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -188.333 Base-Backbone interact. energy: 3.036 local terms energy: -186.022919 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -45.831 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -330.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.738691 (E_RNA) where: Base-Base interactions energy: -170.975 where: short stacking energy: -101.881 Base-Backbone interact. energy: -1.462 local terms energy: -158.302187 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -17.417 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -974.208091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.208091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.208091 (E_RNA) where: Base-Base interactions energy: -689.726 where: short stacking energy: -278.270 Base-Backbone interact. energy: -1.460 local terms energy: -283.022674 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -72.309 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: 354 Temperature: 0.950000 Total energy: -946.545398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.545398 (E_RNA) where: Base-Base interactions energy: -675.221 where: short stacking energy: -294.556 Base-Backbone interact. energy: 2.089 local terms energy: -273.413066 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -926.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.306660 (E_RNA) where: Base-Base interactions energy: -652.360 where: short stacking energy: -289.046 Base-Backbone interact. energy: -1.376 local terms energy: -272.569742 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -911.482479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.482479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.482479 (E_RNA) where: Base-Base interactions energy: -643.394 where: short stacking energy: -281.800 Base-Backbone interact. energy: 0.554 local terms energy: -268.643388 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -87.277 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -841.053740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.053740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.053740 (E_RNA) where: Base-Base interactions energy: -580.059 where: short stacking energy: -259.373 Base-Backbone interact. energy: -1.069 local terms energy: -259.925970 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -857.384680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.384680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.384680 (E_RNA) where: Base-Base interactions energy: -590.516 where: short stacking energy: -249.317 Base-Backbone interact. energy: 0.478 local terms energy: -267.345995 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -723.413909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.413909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.413909 (E_RNA) where: Base-Base interactions energy: -502.139 where: short stacking energy: -211.082 Base-Backbone interact. energy: -1.496 local terms energy: -219.779163 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -54.335 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -668.192594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.192594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.192594 (E_RNA) where: Base-Base interactions energy: -459.669 where: short stacking energy: -201.958 Base-Backbone interact. energy: -1.092 local terms energy: -207.431688 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -662.666703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.666703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666703 (E_RNA) where: Base-Base interactions energy: -458.616 where: short stacking energy: -186.027 Base-Backbone interact. energy: -0.054 local terms energy: -203.996557 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -366.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434595 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -118.652 Base-Backbone interact. energy: 1.118 local terms energy: -171.436792 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -17.173 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -980.868715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.868715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.868715 (E_RNA) where: Base-Base interactions energy: -713.110 where: short stacking energy: -281.781 Base-Backbone interact. energy: 0.627 local terms energy: -268.385876 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -953.124844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.124844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.124844 (E_RNA) where: Base-Base interactions energy: -666.804 where: short stacking energy: -285.586 Base-Backbone interact. energy: -2.354 local terms energy: -283.966615 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -937.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.942653 (E_RNA) where: Base-Base interactions energy: -659.897 where: short stacking energy: -286.246 Base-Backbone interact. energy: -0.855 local terms energy: -277.190543 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -79.308 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -901.852585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.852585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.852585 (E_RNA) where: Base-Base interactions energy: -652.808 where: short stacking energy: -262.934 Base-Backbone interact. energy: -0.594 local terms energy: -248.450487 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -838.791374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.791374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.791374 (E_RNA) where: Base-Base interactions energy: -587.152 where: short stacking energy: -251.181 Base-Backbone interact. energy: -2.588 local terms energy: -249.051805 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -859.511852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.511852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.511852 (E_RNA) where: Base-Base interactions energy: -611.698 where: short stacking energy: -263.317 Base-Backbone interact. energy: -0.922 local terms energy: -246.891594 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -724.669776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.669776 (E_RNA) where: Base-Base interactions energy: -503.773 where: short stacking energy: -216.369 Base-Backbone interact. energy: -0.734 local terms energy: -220.163687 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -53.160 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -694.250785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.250785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.250785 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -193.075 Base-Backbone interact. energy: 11.303 local terms energy: -214.502430 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -41.060 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -599.220362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220362 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -182.749 Base-Backbone interact. energy: -0.659 local terms energy: -200.870393 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -43.074 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -381.840084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.840084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840084 (E_RNA) where: Base-Base interactions energy: -203.843 where: short stacking energy: -126.161 Base-Backbone interact. energy: 1.968 local terms energy: -179.965099 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -19.561 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -994.933200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.933200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.933200 (E_RNA) where: Base-Base interactions energy: -702.854 where: short stacking energy: -282.868 Base-Backbone interact. energy: -0.162 local terms energy: -291.917022 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -932.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.775191 (E_RNA) where: Base-Base interactions energy: -660.797 where: short stacking energy: -282.360 Base-Backbone interact. energy: 0.161 local terms energy: -272.138416 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -930.291824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.291824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.291824 (E_RNA) where: Base-Base interactions energy: -665.295 where: short stacking energy: -278.769 Base-Backbone interact. energy: -2.618 local terms energy: -262.378822 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -920.920101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.920101 (E_RNA) where: Base-Base interactions energy: -662.165 where: short stacking energy: -266.866 Base-Backbone interact. energy: -0.701 local terms energy: -258.054173 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -857.276404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.276404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.276404 (E_RNA) where: Base-Base interactions energy: -601.295 where: short stacking energy: -262.493 Base-Backbone interact. energy: -0.584 local terms energy: -255.397895 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -783.749913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.749913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.749913 (E_RNA) where: Base-Base interactions energy: -552.901 where: short stacking energy: -206.142 Base-Backbone interact. energy: -1.920 local terms energy: -228.929822 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -711.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.029415 (E_RNA) where: Base-Base interactions energy: -477.276 where: short stacking energy: -200.532 Base-Backbone interact. energy: -0.367 local terms energy: -233.387242 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -670.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.409896 (E_RNA) where: Base-Base interactions energy: -472.243 where: short stacking energy: -189.272 Base-Backbone interact. energy: 0.710 local terms energy: -198.877773 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -598.343214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343214 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.658 local terms energy: -207.972803 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -50.337 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -358.827907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827907 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -111.050 Base-Backbone interact. energy: -1.520 local terms energy: -162.171936 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -976.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.236223 (E_RNA) where: Base-Base interactions energy: -687.706 where: short stacking energy: -277.130 Base-Backbone interact. energy: -2.667 local terms energy: -285.863178 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -69.981 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -956.794239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.794239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.794239 (E_RNA) where: Base-Base interactions energy: -684.188 where: short stacking energy: -287.197 Base-Backbone interact. energy: -0.709 local terms energy: -271.897357 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -932.954114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.954114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.954114 (E_RNA) where: Base-Base interactions energy: -652.808 where: short stacking energy: -281.443 Base-Backbone interact. energy: -0.426 local terms energy: -279.720159 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -924.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.237218 (E_RNA) where: Base-Base interactions energy: -643.305 where: short stacking energy: -285.487 Base-Backbone interact. energy: -1.324 local terms energy: -279.608325 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -87.400 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -866.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.690108 (E_RNA) where: Base-Base interactions energy: -592.695 where: short stacking energy: -273.314 Base-Backbone interact. energy: -0.904 local terms energy: -273.091367 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -81.870 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -797.876312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.876312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.876312 (E_RNA) where: Base-Base interactions energy: -562.379 where: short stacking energy: -231.524 Base-Backbone interact. energy: -0.732 local terms energy: -234.765468 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -65.977 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -715.002666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.002666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.002666 (E_RNA) where: Base-Base interactions energy: -492.921 where: short stacking energy: -215.469 Base-Backbone interact. energy: -0.477 local terms energy: -221.605380 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -645.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.470070 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.494 local terms energy: -211.532149 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -44.384 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -624.067822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.067822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.067822 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.937 local terms energy: -181.589253 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -403.132748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132748 (E_RNA) where: Base-Base interactions energy: -225.420 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.287 local terms energy: -177.425456 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -19.324 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -982.651503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.651503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.651503 (E_RNA) where: Base-Base interactions energy: -705.269 where: short stacking energy: -285.140 Base-Backbone interact. energy: -2.042 local terms energy: -275.340030 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -937.370215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.370215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.370215 (E_RNA) where: Base-Base interactions energy: -668.632 where: short stacking energy: -276.681 Base-Backbone interact. energy: -0.958 local terms energy: -267.780225 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -73.307 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -946.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.404485 (E_RNA) where: Base-Base interactions energy: -667.264 where: short stacking energy: -289.909 Base-Backbone interact. energy: -0.632 local terms energy: -278.509181 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -85.896 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -903.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.027894 (E_RNA) where: Base-Base interactions energy: -641.961 where: short stacking energy: -272.206 Base-Backbone interact. energy: -0.615 local terms energy: -260.452027 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -833.997118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.997118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.997118 (E_RNA) where: Base-Base interactions energy: -581.312 where: short stacking energy: -241.046 Base-Backbone interact. energy: -1.142 local terms energy: -251.543061 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -844.909827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.909827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.909827 (E_RNA) where: Base-Base interactions energy: -604.514 where: short stacking energy: -263.794 Base-Backbone interact. energy: -0.174 local terms energy: -240.222298 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -711.244268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.244268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.244268 (E_RNA) where: Base-Base interactions energy: -498.835 where: short stacking energy: -204.739 Base-Backbone interact. energy: -1.513 local terms energy: -210.896340 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -38.756 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -668.799899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.799899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.799899 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -202.615 Base-Backbone interact. energy: 1.089 local terms energy: -217.875153 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -50.036 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -632.183952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.183952 (E_RNA) where: Base-Base interactions energy: -465.371 where: short stacking energy: -182.838 Base-Backbone interact. energy: 3.902 local terms energy: -170.715572 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -409.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908576 (E_RNA) where: Base-Base interactions energy: -246.643 where: short stacking energy: -133.644 Base-Backbone interact. energy: 3.033 local terms energy: -166.297840 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -972.653072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.653072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.653072 (E_RNA) where: Base-Base interactions energy: -693.414 where: short stacking energy: -296.651 Base-Backbone interact. energy: -1.279 local terms energy: -277.960103 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -950.320312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.320312 (E_RNA) where: Base-Base interactions energy: -673.565 where: short stacking energy: -276.133 Base-Backbone interact. energy: -0.283 local terms energy: -276.472406 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -81.114 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -923.348572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.348572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.348572 (E_RNA) where: Base-Base interactions energy: -665.489 where: short stacking energy: -269.483 Base-Backbone interact. energy: -2.126 local terms energy: -255.734204 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -75.191 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -901.831154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.831154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.831154 (E_RNA) where: Base-Base interactions energy: -635.626 where: short stacking energy: -274.022 Base-Backbone interact. energy: 1.629 local terms energy: -267.834107 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -832.444332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.444332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.444332 (E_RNA) where: Base-Base interactions energy: -594.189 where: short stacking energy: -245.351 Base-Backbone interact. energy: 0.412 local terms energy: -238.666913 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -63.228 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -801.985839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.985839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.985839 (E_RNA) where: Base-Base interactions energy: -570.538 where: short stacking energy: -247.154 Base-Backbone interact. energy: -0.737 local terms energy: -230.710025 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -62.344 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -688.862172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.862172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.862172 (E_RNA) where: Base-Base interactions energy: -489.269 where: short stacking energy: -207.665 Base-Backbone interact. energy: -0.706 local terms energy: -198.887349 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -676.671915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.671915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.671915 (E_RNA) where: Base-Base interactions energy: -457.964 where: short stacking energy: -213.321 Base-Backbone interact. energy: 0.478 local terms energy: -219.186007 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -47.953 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -619.845149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.845149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845149 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -164.568 Base-Backbone interact. energy: -1.366 local terms energy: -184.734847 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -31.331 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -380.359478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359478 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -113.999 Base-Backbone interact. energy: 1.182 local terms energy: -154.134788 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -15.340 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -990.557934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.557934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.557934 (E_RNA) where: Base-Base interactions energy: -710.716 where: short stacking energy: -285.156 Base-Backbone interact. energy: -1.481 local terms energy: -278.360899 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -930.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.020289 (E_RNA) where: Base-Base interactions energy: -651.410 where: short stacking energy: -275.112 Base-Backbone interact. energy: 0.407 local terms energy: -279.017572 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -920.100588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.100588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.100588 (E_RNA) where: Base-Base interactions energy: -660.793 where: short stacking energy: -281.194 Base-Backbone interact. energy: -1.385 local terms energy: -257.922866 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -904.408502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.408502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.408502 (E_RNA) where: Base-Base interactions energy: -644.032 where: short stacking energy: -279.471 Base-Backbone interact. energy: -1.927 local terms energy: -258.449996 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -855.663072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.663072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.663072 (E_RNA) where: Base-Base interactions energy: -601.074 where: short stacking energy: -263.365 Base-Backbone interact. energy: -0.521 local terms energy: -254.068599 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -76.155 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: 360 Temperature: 1.150000 Total energy: -799.124460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.124460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.124460 (E_RNA) where: Base-Base interactions energy: -563.653 where: short stacking energy: -227.028 Base-Backbone interact. energy: -1.011 local terms energy: -234.461059 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -745.327149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.327149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.327149 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -222.473 Base-Backbone interact. energy: -0.306 local terms energy: -229.172571 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -647.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.438819 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -198.870 Base-Backbone interact. energy: 0.549 local terms energy: -228.704541 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -55.018 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -676.609071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.609071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.609071 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -205.163 Base-Backbone interact. energy: -0.555 local terms energy: -217.053641 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -356.393530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393530 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -105.040 Base-Backbone interact. energy: 0.370 local terms energy: -153.933183 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -9.207 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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -989.136594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.136594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.136594 (E_RNA) where: Base-Base interactions energy: -703.441 where: short stacking energy: -295.146 Base-Backbone interact. energy: 1.225 local terms energy: -286.920309 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -75.885 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -919.187971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.187971 (E_RNA) where: Base-Base interactions energy: -647.321 where: short stacking energy: -278.312 Base-Backbone interact. energy: -0.972 local terms energy: -270.894834 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -80.116 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -924.046865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.046865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.046865 (E_RNA) where: Base-Base interactions energy: -653.144 where: short stacking energy: -288.696 Base-Backbone interact. energy: -1.320 local terms energy: -269.583566 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -82.057 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -930.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.372304 (E_RNA) where: Base-Base interactions energy: -659.035 where: short stacking energy: -273.242 Base-Backbone interact. energy: -0.558 local terms energy: -270.779364 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -831.436198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.436198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.436198 (E_RNA) where: Base-Base interactions energy: -579.560 where: short stacking energy: -269.225 Base-Backbone interact. energy: -1.453 local terms energy: -250.422934 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -83.817 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -829.405082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.405082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.405082 (E_RNA) where: Base-Base interactions energy: -591.373 where: short stacking energy: -237.414 Base-Backbone interact. energy: -0.382 local terms energy: -237.650103 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -738.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.967357 (E_RNA) where: Base-Base interactions energy: -498.945 where: short stacking energy: -217.612 Base-Backbone interact. energy: 0.181 local terms energy: -240.203112 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -55.331 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: 361 Temperature: 1.250000 Total energy: -635.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.584197 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -185.664 Base-Backbone interact. energy: -1.468 local terms energy: -229.869244 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -520.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.230373 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -146.868 Base-Backbone interact. energy: 1.604 local terms energy: -174.978438 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -28.788 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -381.331190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331190 (E_RNA) where: Base-Base interactions energy: -215.508 where: short stacking energy: -104.741 Base-Backbone interact. energy: 1.242 local terms energy: -167.065287 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -33.963 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -976.775848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.775848 (E_RNA) where: Base-Base interactions energy: -706.746 where: short stacking energy: -288.876 Base-Backbone interact. energy: 0.931 local terms energy: -270.960495 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -942.656747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.656747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.656747 (E_RNA) where: Base-Base interactions energy: -650.212 where: short stacking energy: -287.167 Base-Backbone interact. energy: 0.644 local terms energy: -293.088329 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -933.410431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.410431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.410431 (E_RNA) where: Base-Base interactions energy: -671.659 where: short stacking energy: -279.131 Base-Backbone interact. energy: -0.866 local terms energy: -260.884777 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -919.225078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.225078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.225078 (E_RNA) where: Base-Base interactions energy: -645.743 where: short stacking energy: -275.287 Base-Backbone interact. energy: -1.427 local terms energy: -272.055638 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -858.577553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.577553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.577553 (E_RNA) where: Base-Base interactions energy: -591.150 where: short stacking energy: -247.470 Base-Backbone interact. energy: -0.632 local terms energy: -266.795992 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -66.722 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -785.752895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.752895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.752895 (E_RNA) where: Base-Base interactions energy: -534.936 where: short stacking energy: -234.038 Base-Backbone interact. energy: -0.315 local terms energy: -250.501610 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -716.454070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.454070 (E_RNA) where: Base-Base interactions energy: -487.248 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.503 local terms energy: -228.703139 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -632.357980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.357980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.357980 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -193.368 Base-Backbone interact. energy: -1.468 local terms energy: -216.768973 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -564.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346525 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.846 local terms energy: -174.720327 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -352.418430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418430 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.468 local terms energy: -179.427858 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -6.888 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: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -976.379004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.379004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.379004 (E_RNA) where: Base-Base interactions energy: -698.282 where: short stacking energy: -289.048 Base-Backbone interact. energy: -0.507 local terms energy: -277.589765 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -951.130409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.130409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.130409 (E_RNA) where: Base-Base interactions energy: -676.893 where: short stacking energy: -298.551 Base-Backbone interact. energy: -1.212 local terms energy: -273.025244 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -85.026 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -941.868342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.868342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.868342 (E_RNA) where: Base-Base interactions energy: -659.697 where: short stacking energy: -281.356 Base-Backbone interact. energy: -1.044 local terms energy: -281.127490 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -74.387 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: 363 Temperature: 1.050000 Total energy: -904.949191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.949191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.949191 (E_RNA) where: Base-Base interactions energy: -657.830 where: short stacking energy: -285.767 Base-Backbone interact. energy: -0.898 local terms energy: -246.221576 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -863.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.617548 (E_RNA) where: Base-Base interactions energy: -604.487 where: short stacking energy: -249.530 Base-Backbone interact. energy: -2.382 local terms energy: -256.749295 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -69.048 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -774.987330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.987330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.987330 (E_RNA) where: Base-Base interactions energy: -552.811 where: short stacking energy: -242.010 Base-Backbone interact. energy: 0.582 local terms energy: -222.757727 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -711.063324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.063324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.063324 (E_RNA) where: Base-Base interactions energy: -494.688 where: short stacking energy: -212.685 Base-Backbone interact. energy: -0.387 local terms energy: -215.988052 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -651.726495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.726495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.726495 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -209.241 Base-Backbone interact. energy: -2.210 local terms energy: -222.764391 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -592.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761441 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -164.153 Base-Backbone interact. energy: 1.076 local terms energy: -199.859342 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -349.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518022 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -107.395 Base-Backbone interact. energy: 0.919 local terms energy: -154.616382 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -19.725 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -978.859955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.859955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.859955 (E_RNA) where: Base-Base interactions energy: -714.691 where: short stacking energy: -292.645 Base-Backbone interact. energy: -0.193 local terms energy: -263.976196 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -960.038102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.038102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.038102 (E_RNA) where: Base-Base interactions energy: -669.553 where: short stacking energy: -286.797 Base-Backbone interact. energy: -1.470 local terms energy: -289.015243 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -932.086453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.086453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.086453 (E_RNA) where: Base-Base interactions energy: -658.314 where: short stacking energy: -281.576 Base-Backbone interact. energy: -2.536 local terms energy: -271.236886 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -72.766 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: 364 Temperature: 1.050000 Total energy: -898.430372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.430372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.430372 (E_RNA) where: Base-Base interactions energy: -647.395 where: short stacking energy: -280.776 Base-Backbone interact. energy: -0.379 local terms energy: -250.656575 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -71.756 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -874.776296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.776296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.776296 (E_RNA) where: Base-Base interactions energy: -626.639 where: short stacking energy: -246.730 Base-Backbone interact. energy: -0.205 local terms energy: -247.931769 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -783.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.075671 (E_RNA) where: Base-Base interactions energy: -548.184 where: short stacking energy: -233.806 Base-Backbone interact. energy: -1.581 local terms energy: -233.310570 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -693.626753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.626753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.626753 (E_RNA) where: Base-Base interactions energy: -469.625 where: short stacking energy: -189.300 Base-Backbone interact. energy: -0.445 local terms energy: -223.557459 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -698.357519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.357519 (E_RNA) where: Base-Base interactions energy: -500.873 where: short stacking energy: -214.741 Base-Backbone interact. energy: 0.531 local terms energy: -198.015461 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -617.948985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.948985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.948985 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -170.847 Base-Backbone interact. energy: -1.452 local terms energy: -213.220677 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -365.647281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.647281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647281 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.992 local terms energy: -164.581349 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -973.212489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.212489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.212489 (E_RNA) where: Base-Base interactions energy: -700.318 where: short stacking energy: -286.100 Base-Backbone interact. energy: -0.527 local terms energy: -272.366875 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -969.471248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.471248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.471248 (E_RNA) where: Base-Base interactions energy: -673.992 where: short stacking energy: -292.365 Base-Backbone interact. energy: -0.863 local terms energy: -294.615796 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -86.538 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -920.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.480750 (E_RNA) where: Base-Base interactions energy: -653.504 where: short stacking energy: -269.425 Base-Backbone interact. energy: 0.431 local terms energy: -267.408423 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -882.858276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.858276 (E_RNA) where: Base-Base interactions energy: -634.289 where: short stacking energy: -261.074 Base-Backbone interact. energy: -0.538 local terms energy: -248.031193 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -863.487693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.487693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.487693 (E_RNA) where: Base-Base interactions energy: -599.832 where: short stacking energy: -262.341 Base-Backbone interact. energy: -1.017 local terms energy: -262.638595 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -721.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.286593 (E_RNA) where: Base-Base interactions energy: -491.120 where: short stacking energy: -209.766 Base-Backbone interact. energy: -1.232 local terms energy: -228.935197 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -47.655 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -755.538614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538614 (E_RNA) where: Base-Base interactions energy: -528.756 where: short stacking energy: -238.536 Base-Backbone interact. energy: -0.088 local terms energy: -226.694504 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -60.971 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -733.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.152658 (E_RNA) where: Base-Base interactions energy: -517.293 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.848 local terms energy: -215.011540 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -55.047 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -614.765098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.765098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765098 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.561 local terms energy: -194.605106 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -374.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708303 (E_RNA) where: Base-Base interactions energy: -207.108 where: short stacking energy: -115.390 Base-Backbone interact. energy: 0.559 local terms energy: -168.158960 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -973.244227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.244227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.244227 (E_RNA) where: Base-Base interactions energy: -678.070 where: short stacking energy: -307.228 Base-Backbone interact. energy: -0.556 local terms energy: -294.617371 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -87.882 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -943.500170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.500170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.500170 (E_RNA) where: Base-Base interactions energy: -686.105 where: short stacking energy: -290.273 Base-Backbone interact. energy: -1.659 local terms energy: -255.736375 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -919.333236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.333236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.333236 (E_RNA) where: Base-Base interactions energy: -643.138 where: short stacking energy: -278.368 Base-Backbone interact. energy: -0.808 local terms energy: -275.387125 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -886.676333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.676333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.676333 (E_RNA) where: Base-Base interactions energy: -624.380 where: short stacking energy: -259.132 Base-Backbone interact. energy: -1.233 local terms energy: -261.063340 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -74.140 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -859.054540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.054540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.054540 (E_RNA) where: Base-Base interactions energy: -591.445 where: short stacking energy: -250.872 Base-Backbone interact. energy: -2.079 local terms energy: -265.530333 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -766.462388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.462388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.462388 (E_RNA) where: Base-Base interactions energy: -529.294 where: short stacking energy: -238.666 Base-Backbone interact. energy: -0.663 local terms energy: -236.504911 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -751.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.988999 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -228.063 Base-Backbone interact. energy: -0.118 local terms energy: -242.445693 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -702.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.717692 (E_RNA) where: Base-Base interactions energy: -473.326 where: short stacking energy: -213.058 Base-Backbone interact. energy: -0.451 local terms energy: -228.941132 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -55.224 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -575.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590078 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.644 local terms energy: -193.182979 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -363.817689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.817689 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.485 local terms energy: -177.980430 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -18.424 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: 367 Temperature: 0.900000 Total energy: -993.747062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.747062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.747062 (E_RNA) where: Base-Base interactions energy: -698.004 where: short stacking energy: -309.816 Base-Backbone interact. energy: -1.259 local terms energy: -294.483547 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -84.034 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: 367 Temperature: 0.950000 Total energy: -960.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.905786 (E_RNA) where: Base-Base interactions energy: -675.424 where: short stacking energy: -304.270 Base-Backbone interact. energy: -0.623 local terms energy: -284.858217 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -76.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -931.153269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.153269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.153269 (E_RNA) where: Base-Base interactions energy: -671.105 where: short stacking energy: -288.805 Base-Backbone interact. energy: -0.322 local terms energy: -259.725789 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -70.375 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -867.080776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.080776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.080776 (E_RNA) where: Base-Base interactions energy: -598.043 where: short stacking energy: -259.142 Base-Backbone interact. energy: -3.266 local terms energy: -265.772007 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -898.663321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.663321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.663321 (E_RNA) where: Base-Base interactions energy: -618.837 where: short stacking energy: -268.997 Base-Backbone interact. energy: -0.231 local terms energy: -279.595061 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -71.397 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -800.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.946800 (E_RNA) where: Base-Base interactions energy: -553.141 where: short stacking energy: -243.854 Base-Backbone interact. energy: -1.354 local terms energy: -246.451505 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -69.317 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -727.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.927539 (E_RNA) where: Base-Base interactions energy: -514.848 where: short stacking energy: -218.439 Base-Backbone interact. energy: -1.663 local terms energy: -211.416885 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -709.497586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.497586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.497586 (E_RNA) where: Base-Base interactions energy: -496.475 where: short stacking energy: -199.350 Base-Backbone interact. energy: -0.236 local terms energy: -212.786999 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -582.328404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328404 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.354 local terms energy: -185.253791 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -385.044671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.044671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044671 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -119.420 Base-Backbone interact. energy: -0.665 local terms energy: -155.692207 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -992.853698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.853698 (E_RNA) where: Base-Base interactions energy: -698.925 where: short stacking energy: -300.423 Base-Backbone interact. energy: -1.011 local terms energy: -292.917000 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -953.355108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.355108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.355108 (E_RNA) where: Base-Base interactions energy: -671.489 where: short stacking energy: -277.782 Base-Backbone interact. energy: 1.870 local terms energy: -283.736325 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -76.788 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: 368 Temperature: 1.000000 Total energy: -930.377119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.377119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.377119 (E_RNA) where: Base-Base interactions energy: -665.794 where: short stacking energy: -281.178 Base-Backbone interact. energy: 5.170 local terms energy: -269.753589 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -72.009 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -873.273641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.273641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.273641 (E_RNA) where: Base-Base interactions energy: -616.564 where: short stacking energy: -254.771 Base-Backbone interact. energy: -1.230 local terms energy: -255.479550 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -878.001651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.001651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.001651 (E_RNA) where: Base-Base interactions energy: -619.294 where: short stacking energy: -269.171 Base-Backbone interact. energy: -1.769 local terms energy: -256.938239 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -813.146818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.146818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.146818 (E_RNA) where: Base-Base interactions energy: -556.436 where: short stacking energy: -251.950 Base-Backbone interact. energy: 0.099 local terms energy: -256.809515 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -736.059444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059444 (E_RNA) where: Base-Base interactions energy: -499.735 where: short stacking energy: -205.197 Base-Backbone interact. energy: -1.218 local terms energy: -235.106522 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -694.844138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.844138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.844138 (E_RNA) where: Base-Base interactions energy: -476.404 where: short stacking energy: -221.415 Base-Backbone interact. energy: -0.404 local terms energy: -218.036833 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -55.152 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -590.655441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655441 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.409 local terms energy: -196.545198 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -39.001 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -449.101984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.101984 (E_RNA) where: Base-Base interactions energy: -283.982 where: short stacking energy: -126.697 Base-Backbone interact. energy: -3.113 local terms energy: -162.007424 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -23.296 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -993.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.479027 (E_RNA) where: Base-Base interactions energy: -689.143 where: short stacking energy: -301.204 Base-Backbone interact. energy: -0.696 local terms energy: -303.639708 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -84.972 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -942.159043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.159043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.159043 (E_RNA) where: Base-Base interactions energy: -660.852 where: short stacking energy: -295.106 Base-Backbone interact. energy: -0.543 local terms energy: -280.764084 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -80.747 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -930.862052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.862052 (E_RNA) where: Base-Base interactions energy: -664.651 where: short stacking energy: -277.788 Base-Backbone interact. energy: 0.633 local terms energy: -266.843465 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -887.411909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.411909 (E_RNA) where: Base-Base interactions energy: -640.081 where: short stacking energy: -260.322 Base-Backbone interact. energy: 0.012 local terms energy: -247.343193 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -870.531285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.531285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.531285 (E_RNA) where: Base-Base interactions energy: -604.946 where: short stacking energy: -256.302 Base-Backbone interact. energy: -0.732 local terms energy: -264.853951 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -75.390 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -808.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.632449 (E_RNA) where: Base-Base interactions energy: -566.612 where: short stacking energy: -246.922 Base-Backbone interact. energy: -1.611 local terms energy: -240.409423 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -60.888 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -734.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.369400 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -219.218 Base-Backbone interact. energy: -0.323 local terms energy: -232.239021 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -715.363485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.363485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.363485 (E_RNA) where: Base-Base interactions energy: -495.610 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.900 local terms energy: -218.853379 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -566.026959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026959 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.252 local terms energy: -194.514293 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -471.122313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.122313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122313 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -162.340 Base-Backbone interact. energy: -1.330 local terms energy: -151.384003 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.055 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -973.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.821981 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -288.885 Base-Backbone interact. energy: -0.232 local terms energy: -294.677194 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -79.640 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -979.357887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.357887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.357887 (E_RNA) where: Base-Base interactions energy: -689.634 where: short stacking energy: -308.531 Base-Backbone interact. energy: -1.105 local terms energy: -288.618299 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -87.589 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -949.123202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.123202 (E_RNA) where: Base-Base interactions energy: -668.922 where: short stacking energy: -274.573 Base-Backbone interact. energy: -1.589 local terms energy: -278.611961 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -870.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.487524 (E_RNA) where: Base-Base interactions energy: -612.664 where: short stacking energy: -260.185 Base-Backbone interact. energy: -3.415 local terms energy: -254.407875 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -882.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.586553 (E_RNA) where: Base-Base interactions energy: -629.214 where: short stacking energy: -261.708 Base-Backbone interact. energy: -1.587 local terms energy: -251.785389 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -798.035372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.035372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.035372 (E_RNA) where: Base-Base interactions energy: -560.333 where: short stacking energy: -220.171 Base-Backbone interact. energy: -0.434 local terms energy: -237.268385 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -58.361 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -721.332087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.332087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.332087 (E_RNA) where: Base-Base interactions energy: -514.557 where: short stacking energy: -194.834 Base-Backbone interact. energy: -0.488 local terms energy: -206.286786 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -714.018070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.018070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.018070 (E_RNA) where: Base-Base interactions energy: -508.544 where: short stacking energy: -220.787 Base-Backbone interact. energy: -0.413 local terms energy: -205.061163 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -540.028572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.028572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.028572 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.459 local terms energy: -198.522976 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -33.626 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -540.802482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802482 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -148.504 Base-Backbone interact. energy: -1.938 local terms energy: -184.407239 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -991.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.798720 (E_RNA) where: Base-Base interactions energy: -701.941 where: short stacking energy: -296.670 Base-Backbone interact. energy: -1.894 local terms energy: -287.964018 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -972.179083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.179083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.179083 (E_RNA) where: Base-Base interactions energy: -682.564 where: short stacking energy: -296.649 Base-Backbone interact. energy: -0.517 local terms energy: -289.098535 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -86.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -927.090726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.090726 (E_RNA) where: Base-Base interactions energy: -661.727 where: short stacking energy: -264.749 Base-Backbone interact. energy: -0.921 local terms energy: -264.443110 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -893.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.395458 (E_RNA) where: Base-Base interactions energy: -630.937 where: short stacking energy: -271.661 Base-Backbone interact. energy: -0.816 local terms energy: -261.641933 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -77.058 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -862.635788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.635788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.635788 (E_RNA) where: Base-Base interactions energy: -621.720 where: short stacking energy: -255.391 Base-Backbone interact. energy: -0.331 local terms energy: -240.584566 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -62.575 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: 371 Temperature: 1.150000 Total energy: -783.520901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.520901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.520901 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -246.035 Base-Backbone interact. energy: -0.848 local terms energy: -234.242675 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -732.319734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.319734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.319734 (E_RNA) where: Base-Base interactions energy: -503.961 where: short stacking energy: -230.818 Base-Backbone interact. energy: 1.123 local terms energy: -229.482510 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -725.365469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.365469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.365469 (E_RNA) where: Base-Base interactions energy: -500.643 where: short stacking energy: -210.203 Base-Backbone interact. energy: -0.331 local terms energy: -224.391084 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -51.974 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -552.280705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280705 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.431 local terms energy: -191.760040 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -533.071217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.071217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.071217 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.640 local terms energy: -174.606550 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1003.807324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.807324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.807324 (E_RNA) where: Base-Base interactions energy: -701.392 where: short stacking energy: -300.061 Base-Backbone interact. energy: -0.533 local terms energy: -301.882928 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -86.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -947.730437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.730437 (E_RNA) where: Base-Base interactions energy: -663.015 where: short stacking energy: -277.253 Base-Backbone interact. energy: -1.578 local terms energy: -283.137376 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -79.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -921.055551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.055551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.055551 (E_RNA) where: Base-Base interactions energy: -658.181 where: short stacking energy: -271.314 Base-Backbone interact. energy: -1.081 local terms energy: -261.794432 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -70.818 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -917.005932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.005932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.005932 (E_RNA) where: Base-Base interactions energy: -637.111 where: short stacking energy: -285.107 Base-Backbone interact. energy: 0.249 local terms energy: -280.144539 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -77.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -870.005759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.005759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.005759 (E_RNA) where: Base-Base interactions energy: -624.359 where: short stacking energy: -258.008 Base-Backbone interact. energy: 0.457 local terms energy: -246.103934 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -841.313295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.313295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.313295 (E_RNA) where: Base-Base interactions energy: -588.193 where: short stacking energy: -250.897 Base-Backbone interact. energy: -2.123 local terms energy: -250.997609 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -722.288666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.288666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.288666 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -207.484 Base-Backbone interact. energy: -0.112 local terms energy: -242.556342 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -707.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.499538 (E_RNA) where: Base-Base interactions energy: -498.172 where: short stacking energy: -205.949 Base-Backbone interact. energy: -2.412 local terms energy: -206.914902 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -48.013 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -569.293123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293123 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.554 local terms energy: -193.815935 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -507.942060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.942060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942060 (E_RNA) where: Base-Base interactions energy: -333.758 where: short stacking energy: -145.556 Base-Backbone interact. energy: -1.120 local terms energy: -173.063850 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -22.759 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -996.229439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.229439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.229439 (E_RNA) where: Base-Base interactions energy: -690.334 where: short stacking energy: -301.675 Base-Backbone interact. energy: -0.772 local terms energy: -305.123437 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -950.311290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.311290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.311290 (E_RNA) where: Base-Base interactions energy: -674.460 where: short stacking energy: -300.181 Base-Backbone interact. energy: -0.738 local terms energy: -275.112830 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -938.603413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.603413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.603413 (E_RNA) where: Base-Base interactions energy: -667.632 where: short stacking energy: -279.774 Base-Backbone interact. energy: -0.084 local terms energy: -270.887185 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -75.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -896.963238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.963238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.963238 (E_RNA) where: Base-Base interactions energy: -619.113 where: short stacking energy: -273.649 Base-Backbone interact. energy: -1.207 local terms energy: -276.643334 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -80.569 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: 373 Temperature: 1.100000 Total energy: -863.991194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.991194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.991194 (E_RNA) where: Base-Base interactions energy: -596.818 where: short stacking energy: -266.533 Base-Backbone interact. energy: -1.134 local terms energy: -266.038831 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -820.143877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.143877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.143877 (E_RNA) where: Base-Base interactions energy: -565.773 where: short stacking energy: -252.089 Base-Backbone interact. energy: -1.111 local terms energy: -253.259869 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -61.049 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -809.960417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.960417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.960417 (E_RNA) where: Base-Base interactions energy: -577.522 where: short stacking energy: -237.129 Base-Backbone interact. energy: 0.693 local terms energy: -233.130708 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -65.048 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -675.096474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.096474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096474 (E_RNA) where: Base-Base interactions energy: -484.279 where: short stacking energy: -193.571 Base-Backbone interact. energy: -1.150 local terms energy: -189.666936 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -585.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848917 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.727 local terms energy: -181.749179 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -537.667955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667955 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -162.955 Base-Backbone interact. energy: 0.480 local terms energy: -203.269455 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -999.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.550504 (E_RNA) where: Base-Base interactions energy: -708.506 where: short stacking energy: -304.612 Base-Backbone interact. energy: -0.117 local terms energy: -290.927648 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -83.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -943.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.807621 (E_RNA) where: Base-Base interactions energy: -668.872 where: short stacking energy: -281.883 Base-Backbone interact. energy: -0.492 local terms energy: -274.442903 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -931.611088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.611088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.611088 (E_RNA) where: Base-Base interactions energy: -665.215 where: short stacking energy: -276.993 Base-Backbone interact. energy: -1.422 local terms energy: -264.974714 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -79.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -882.228727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.228727 (E_RNA) where: Base-Base interactions energy: -611.003 where: short stacking energy: -272.962 Base-Backbone interact. energy: -0.622 local terms energy: -270.603298 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -74.473 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -895.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.960036 (E_RNA) where: Base-Base interactions energy: -639.742 where: short stacking energy: -276.160 Base-Backbone interact. energy: -0.734 local terms energy: -255.484524 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -77.855 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -819.130822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.130822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.130822 (E_RNA) where: Base-Base interactions energy: -564.188 where: short stacking energy: -249.614 Base-Backbone interact. energy: -1.807 local terms energy: -253.135611 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -813.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.652803 (E_RNA) where: Base-Base interactions energy: -580.339 where: short stacking energy: -235.914 Base-Backbone interact. energy: 2.216 local terms energy: -235.530175 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -59.836 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -686.247683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.247683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.247683 (E_RNA) where: Base-Base interactions energy: -481.239 where: short stacking energy: -205.742 Base-Backbone interact. energy: 1.023 local terms energy: -206.032026 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -570.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026433 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.283 local terms energy: -194.453108 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -28.226 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -584.615874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615874 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.988 local terms energy: -202.603544 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -990.382084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.382084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.382084 (E_RNA) where: Base-Base interactions energy: -701.234 where: short stacking energy: -299.416 Base-Backbone interact. energy: -2.085 local terms energy: -287.062356 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -85.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -957.266758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.266758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.266758 (E_RNA) where: Base-Base interactions energy: -697.116 where: short stacking energy: -285.412 Base-Backbone interact. energy: 0.025 local terms energy: -260.175540 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -76.078 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -938.864773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.864773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.864773 (E_RNA) where: Base-Base interactions energy: -676.955 where: short stacking energy: -285.818 Base-Backbone interact. energy: -0.974 local terms energy: -260.935688 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -895.032533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.032533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.032533 (E_RNA) where: Base-Base interactions energy: -627.649 where: short stacking energy: -270.119 Base-Backbone interact. energy: 0.286 local terms energy: -267.669648 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -74.421 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: 375 Temperature: 1.100000 Total energy: -916.191116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.191116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.191116 (E_RNA) where: Base-Base interactions energy: -635.061 where: short stacking energy: -283.814 Base-Backbone interact. energy: -0.448 local terms energy: -280.682478 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -811.635619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.635619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.635619 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -245.271 Base-Backbone interact. energy: -1.424 local terms energy: -242.729031 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -806.985136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.985136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.985136 (E_RNA) where: Base-Base interactions energy: -561.096 where: short stacking energy: -232.394 Base-Backbone interact. energy: -0.692 local terms energy: -245.197539 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -683.550882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.550882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.550882 (E_RNA) where: Base-Base interactions energy: -474.925 where: short stacking energy: -190.308 Base-Backbone interact. energy: -1.048 local terms energy: -207.577515 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -613.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607299 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.478 local terms energy: -218.710508 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -540.256646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256646 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -160.090 Base-Backbone interact. energy: 1.298 local terms energy: -178.746588 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -991.139876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.139876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.139876 (E_RNA) where: Base-Base interactions energy: -703.281 where: short stacking energy: -295.682 Base-Backbone interact. energy: -0.308 local terms energy: -287.551026 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -81.577 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -943.459074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.459074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.459074 (E_RNA) where: Base-Base interactions energy: -683.983 where: short stacking energy: -282.538 Base-Backbone interact. energy: -1.477 local terms energy: -257.999323 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -930.184906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.184906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.184906 (E_RNA) where: Base-Base interactions energy: -657.938 where: short stacking energy: -266.489 Base-Backbone interact. energy: -2.892 local terms energy: -269.355122 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -73.262 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -886.811511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.811511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.811511 (E_RNA) where: Base-Base interactions energy: -623.456 where: short stacking energy: -276.649 Base-Backbone interact. energy: -1.008 local terms energy: -262.347703 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -909.797990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.797990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.797990 (E_RNA) where: Base-Base interactions energy: -633.475 where: short stacking energy: -270.473 Base-Backbone interact. energy: -1.742 local terms energy: -274.581066 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -829.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.006540 (E_RNA) where: Base-Base interactions energy: -581.990 where: short stacking energy: -239.395 Base-Backbone interact. energy: -1.089 local terms energy: -245.927479 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -803.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.592820 (E_RNA) where: Base-Base interactions energy: -556.469 where: short stacking energy: -245.620 Base-Backbone interact. energy: -0.461 local terms energy: -246.662247 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -664.559246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.559246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.559246 (E_RNA) where: Base-Base interactions energy: -459.827 where: short stacking energy: -209.525 Base-Backbone interact. energy: 1.642 local terms energy: -206.374407 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -589.523043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523043 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.032 local terms energy: -200.393860 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -590.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064408 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -166.632 Base-Backbone interact. energy: -2.807 local terms energy: -212.056510 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -999.817553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.817553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.817553 (E_RNA) where: Base-Base interactions energy: -701.871 where: short stacking energy: -299.940 Base-Backbone interact. energy: -0.727 local terms energy: -297.220106 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -958.341705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.341705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.341705 (E_RNA) where: Base-Base interactions energy: -685.304 where: short stacking energy: -279.444 Base-Backbone interact. energy: -0.589 local terms energy: -272.448732 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -931.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.311234 (E_RNA) where: Base-Base interactions energy: -652.199 where: short stacking energy: -274.695 Base-Backbone interact. energy: -0.626 local terms energy: -278.486351 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -76.734 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -920.244451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.244451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.244451 (E_RNA) where: Base-Base interactions energy: -644.874 where: short stacking energy: -275.977 Base-Backbone interact. energy: -1.537 local terms energy: -273.833499 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -85.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -873.541211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.541211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.541211 (E_RNA) where: Base-Base interactions energy: -618.285 where: short stacking energy: -281.443 Base-Backbone interact. energy: -1.067 local terms energy: -254.188786 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -79.049 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -826.538501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.538501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.538501 (E_RNA) where: Base-Base interactions energy: -577.232 where: short stacking energy: -233.829 Base-Backbone interact. energy: -2.022 local terms energy: -247.284169 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -61.017 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -799.605594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.605594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.605594 (E_RNA) where: Base-Base interactions energy: -559.443 where: short stacking energy: -238.257 Base-Backbone interact. energy: -1.423 local terms energy: -238.740019 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -64.953 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: 377 Temperature: 1.250000 Total energy: -670.619015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.619015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.619015 (E_RNA) where: Base-Base interactions energy: -465.082 where: short stacking energy: -181.287 Base-Backbone interact. energy: -0.247 local terms energy: -205.290192 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -552.705753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.705753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.705753 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -152.983 Base-Backbone interact. energy: -1.890 local terms energy: -186.358903 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -31.638 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -533.688220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.688220 (E_RNA) where: Base-Base interactions energy: -353.951 where: short stacking energy: -157.364 Base-Backbone interact. energy: -1.242 local terms energy: -178.495265 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -29.772 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: 378 Temperature: 0.900000 Total energy: -987.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.585568 (E_RNA) where: Base-Base interactions energy: -690.448 where: short stacking energy: -296.733 Base-Backbone interact. energy: -0.408 local terms energy: -296.728989 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -87.466 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -972.377090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.377090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.377090 (E_RNA) where: Base-Base interactions energy: -693.479 where: short stacking energy: -282.745 Base-Backbone interact. energy: 0.796 local terms energy: -279.694270 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -73.220 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -924.025590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.025590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.025590 (E_RNA) where: Base-Base interactions energy: -650.817 where: short stacking energy: -274.269 Base-Backbone interact. energy: 0.663 local terms energy: -273.872122 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -907.652733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.652733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.652733 (E_RNA) where: Base-Base interactions energy: -642.713 where: short stacking energy: -266.976 Base-Backbone interact. energy: -0.373 local terms energy: -264.566775 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -856.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.647173 (E_RNA) where: Base-Base interactions energy: -614.521 where: short stacking energy: -268.895 Base-Backbone interact. energy: 0.523 local terms energy: -242.649410 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -827.801744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.801744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.801744 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -244.863 Base-Backbone interact. energy: -0.868 local terms energy: -239.038089 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -69.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -800.219305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.219305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.219305 (E_RNA) where: Base-Base interactions energy: -564.640 where: short stacking energy: -222.028 Base-Backbone interact. energy: -0.613 local terms energy: -234.965743 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -658.495813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.495813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.495813 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -184.896 Base-Backbone interact. energy: -0.845 local terms energy: -208.304289 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -576.058650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058650 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -163.559 Base-Backbone interact. energy: 3.325 local terms energy: -200.030093 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -38.931 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.251158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.251158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251158 (E_RNA) where: Base-Base interactions energy: -314.481 where: short stacking energy: -138.256 Base-Backbone interact. energy: 0.496 local terms energy: -189.265853 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -989.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.627294 (E_RNA) where: Base-Base interactions energy: -687.812 where: short stacking energy: -314.396 Base-Backbone interact. energy: -0.803 local terms energy: -301.011699 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -954.705808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.705808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.705808 (E_RNA) where: Base-Base interactions energy: -689.994 where: short stacking energy: -284.261 Base-Backbone interact. energy: -1.045 local terms energy: -263.666209 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -915.743059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.743059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.743059 (E_RNA) where: Base-Base interactions energy: -638.402 where: short stacking energy: -291.771 Base-Backbone interact. energy: 1.411 local terms energy: -278.752270 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -79.301 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -880.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.328769 (E_RNA) where: Base-Base interactions energy: -636.212 where: short stacking energy: -272.503 Base-Backbone interact. energy: -0.927 local terms energy: -243.189435 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -62.740 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: 379 Temperature: 1.100000 Total energy: -881.235860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.235860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.235860 (E_RNA) where: Base-Base interactions energy: -632.178 where: short stacking energy: -241.148 Base-Backbone interact. energy: -1.487 local terms energy: -247.571043 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -69.659 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -818.546896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.546896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.546896 (E_RNA) where: Base-Base interactions energy: -581.034 where: short stacking energy: -251.909 Base-Backbone interact. energy: -0.743 local terms energy: -236.770417 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -793.373872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.373872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.373872 (E_RNA) where: Base-Base interactions energy: -556.630 where: short stacking energy: -244.568 Base-Backbone interact. energy: 0.628 local terms energy: -237.371560 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -68.142 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -669.625680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.625680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.625680 (E_RNA) where: Base-Base interactions energy: -470.221 where: short stacking energy: -194.060 Base-Backbone interact. energy: -1.304 local terms energy: -198.100469 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -597.859316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859316 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.693 local terms energy: -172.271896 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.963 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -502.183910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.183910 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -147.729 Base-Backbone interact. energy: -1.908 local terms energy: -185.389983 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -988.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.302196 (E_RNA) where: Base-Base interactions energy: -694.135 where: short stacking energy: -305.441 Base-Backbone interact. energy: -1.432 local terms energy: -292.734555 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -86.400 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: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -952.699814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.699814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.699814 (E_RNA) where: Base-Base interactions energy: -670.553 where: short stacking energy: -281.818 Base-Backbone interact. energy: -0.473 local terms energy: -281.673590 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -923.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.035219 (E_RNA) where: Base-Base interactions energy: -652.435 where: short stacking energy: -272.381 Base-Backbone interact. energy: -1.010 local terms energy: -269.590612 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -882.993231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.993231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.993231 (E_RNA) where: Base-Base interactions energy: -621.811 where: short stacking energy: -264.772 Base-Backbone interact. energy: -0.647 local terms energy: -260.534290 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -74.274 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -845.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.775321 (E_RNA) where: Base-Base interactions energy: -596.597 where: short stacking energy: -254.339 Base-Backbone interact. energy: 0.379 local terms energy: -249.556773 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -852.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.829555 (E_RNA) where: Base-Base interactions energy: -608.937 where: short stacking energy: -243.681 Base-Backbone interact. energy: 1.783 local terms energy: -245.675236 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -72.531 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -783.798246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.798246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.798246 (E_RNA) where: Base-Base interactions energy: -542.093 where: short stacking energy: -209.974 Base-Backbone interact. energy: -1.818 local terms energy: -239.887621 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -711.501389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.501389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.501389 (E_RNA) where: Base-Base interactions energy: -510.859 where: short stacking energy: -209.674 Base-Backbone interact. energy: -0.510 local terms energy: -200.132310 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -48.713 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -568.003241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003241 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -159.918 Base-Backbone interact. energy: -1.018 local terms energy: -188.645506 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -493.837104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.837104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837104 (E_RNA) where: Base-Base interactions energy: -314.314 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.854 local terms energy: -178.669351 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -26.482 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: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -999.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.548879 (E_RNA) where: Base-Base interactions energy: -703.245 where: short stacking energy: -295.072 Base-Backbone interact. energy: -0.862 local terms energy: -295.441828 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -947.617153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.617153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.617153 (E_RNA) where: Base-Base interactions energy: -662.670 where: short stacking energy: -290.643 Base-Backbone interact. energy: -0.875 local terms energy: -284.071837 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -78.604 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: 381 Temperature: 1.000000 Total energy: -956.353320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.353320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.353320 (E_RNA) where: Base-Base interactions energy: -690.500 where: short stacking energy: -277.046 Base-Backbone interact. energy: -0.674 local terms energy: -265.179391 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -76.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -885.401154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.401154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.401154 (E_RNA) where: Base-Base interactions energy: -629.730 where: short stacking energy: -272.905 Base-Backbone interact. energy: -0.269 local terms energy: -255.402318 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -886.229084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.229084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.229084 (E_RNA) where: Base-Base interactions energy: -635.198 where: short stacking energy: -265.638 Base-Backbone interact. energy: -1.326 local terms energy: -249.705361 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -852.238169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.238169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.238169 (E_RNA) where: Base-Base interactions energy: -606.661 where: short stacking energy: -246.333 Base-Backbone interact. energy: -0.751 local terms energy: -244.826670 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -805.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.027232 (E_RNA) where: Base-Base interactions energy: -554.291 where: short stacking energy: -241.906 Base-Backbone interact. energy: -2.676 local terms energy: -248.060052 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -681.051856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.051856 (E_RNA) where: Base-Base interactions energy: -480.383 where: short stacking energy: -205.248 Base-Backbone interact. energy: 0.436 local terms energy: -201.104107 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -597.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806136 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -179.194 Base-Backbone interact. energy: -0.738 local terms energy: -178.004634 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -486.504145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504145 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.986 local terms energy: -175.037443 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -964.554983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.554983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.554983 (E_RNA) where: Base-Base interactions energy: -689.464 where: short stacking energy: -285.007 Base-Backbone interact. energy: -0.226 local terms energy: -274.864474 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -971.672872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.672872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.672872 (E_RNA) where: Base-Base interactions energy: -673.497 where: short stacking energy: -295.839 Base-Backbone interact. energy: -1.141 local terms energy: -297.034757 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -944.614417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.614417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.614417 (E_RNA) where: Base-Base interactions energy: -682.304 where: short stacking energy: -278.426 Base-Backbone interact. energy: -2.143 local terms energy: -260.167881 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -73.745 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: 382 Temperature: 1.050000 Total energy: -886.183997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.183997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.183997 (E_RNA) where: Base-Base interactions energy: -643.709 where: short stacking energy: -282.469 Base-Backbone interact. energy: 1.534 local terms energy: -244.009358 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -70.247 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -904.464873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.464873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.464873 (E_RNA) where: Base-Base interactions energy: -650.277 where: short stacking energy: -268.073 Base-Backbone interact. energy: -1.062 local terms energy: -253.125986 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -66.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -831.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.079585 (E_RNA) where: Base-Base interactions energy: -601.448 where: short stacking energy: -254.410 Base-Backbone interact. energy: -0.357 local terms energy: -229.274666 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -70.817 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -803.409350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.409350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.409350 (E_RNA) where: Base-Base interactions energy: -540.081 where: short stacking energy: -240.780 Base-Backbone interact. energy: -2.302 local terms energy: -261.025445 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -69.449 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: 382 Temperature: 1.250000 Total energy: -712.908784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.908784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.908784 (E_RNA) where: Base-Base interactions energy: -502.370 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.911 local terms energy: -209.628224 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -610.299550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299550 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -182.791 Base-Backbone interact. energy: -2.589 local terms energy: -160.516982 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -473.039225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.039225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.039225 (E_RNA) where: Base-Base interactions energy: -310.926 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.660 local terms energy: -161.452602 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -38.774 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -970.340632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.340632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.340632 (E_RNA) where: Base-Base interactions energy: -684.836 where: short stacking energy: -286.103 Base-Backbone interact. energy: -0.761 local terms energy: -284.743066 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -79.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -974.979112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.979112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.979112 (E_RNA) where: Base-Base interactions energy: -709.176 where: short stacking energy: -286.938 Base-Backbone interact. energy: 0.112 local terms energy: -265.914737 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -952.511524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.511524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.511524 (E_RNA) where: Base-Base interactions energy: -678.553 where: short stacking energy: -297.314 Base-Backbone interact. energy: -0.858 local terms energy: -273.100546 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -899.384810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.384810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.384810 (E_RNA) where: Base-Base interactions energy: -631.941 where: short stacking energy: -274.178 Base-Backbone interact. energy: -0.699 local terms energy: -266.744518 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -872.780652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.780652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.780652 (E_RNA) where: Base-Base interactions energy: -609.103 where: short stacking energy: -260.428 Base-Backbone interact. energy: -3.444 local terms energy: -260.233770 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -840.056039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.056039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.056039 (E_RNA) where: Base-Base interactions energy: -604.491 where: short stacking energy: -251.813 Base-Backbone interact. energy: 0.675 local terms energy: -236.239971 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -794.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.541878 (E_RNA) where: Base-Base interactions energy: -553.760 where: short stacking energy: -245.860 Base-Backbone interact. energy: 0.766 local terms energy: -241.547986 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -678.682775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.682775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.682775 (E_RNA) where: Base-Base interactions energy: -473.548 where: short stacking energy: -196.044 Base-Backbone interact. energy: -1.194 local terms energy: -203.940092 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -606.552750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552750 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -188.797 Base-Backbone interact. energy: 3.884 local terms energy: -179.545503 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -36.696 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: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -425.999737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.999737 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.502 local terms energy: -172.032145 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -976.693259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.693259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.693259 (E_RNA) where: Base-Base interactions energy: -690.076 where: short stacking energy: -288.673 Base-Backbone interact. energy: -0.424 local terms energy: -286.193779 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -973.850118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.850118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.850118 (E_RNA) where: Base-Base interactions energy: -690.396 where: short stacking energy: -285.690 Base-Backbone interact. energy: 0.347 local terms energy: -283.801744 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -955.784966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.784966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.784966 (E_RNA) where: Base-Base interactions energy: -680.540 where: short stacking energy: -296.689 Base-Backbone interact. energy: -0.345 local terms energy: -274.900610 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -88.181 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -914.232432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.232432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.232432 (E_RNA) where: Base-Base interactions energy: -655.694 where: short stacking energy: -284.013 Base-Backbone interact. energy: 3.028 local terms energy: -261.566039 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -885.441914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.441914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.441914 (E_RNA) where: Base-Base interactions energy: -645.093 where: short stacking energy: -270.879 Base-Backbone interact. energy: -1.531 local terms energy: -238.817647 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -844.243746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.243746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.243746 (E_RNA) where: Base-Base interactions energy: -588.791 where: short stacking energy: -237.544 Base-Backbone interact. energy: 0.076 local terms energy: -255.528762 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -70.113 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -777.423769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.423769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.423769 (E_RNA) where: Base-Base interactions energy: -535.686 where: short stacking energy: -235.479 Base-Backbone interact. energy: -0.207 local terms energy: -241.530745 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -692.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.188945 (E_RNA) where: Base-Base interactions energy: -482.159 where: short stacking energy: -197.728 Base-Backbone interact. energy: 1.755 local terms energy: -211.785150 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -439.829860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.829860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.829860 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -127.793 Base-Backbone interact. energy: 2.192 local terms energy: -188.042132 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -567.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580223 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -179.678 Base-Backbone interact. energy: -1.299 local terms energy: -159.443338 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.655 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -966.964063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.964063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.964063 (E_RNA) where: Base-Base interactions energy: -704.152 where: short stacking energy: -292.996 Base-Backbone interact. energy: -0.246 local terms energy: -262.565383 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -70.487 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: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -979.047995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.047995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.047995 (E_RNA) where: Base-Base interactions energy: -696.015 where: short stacking energy: -281.258 Base-Backbone interact. energy: -1.198 local terms energy: -281.834732 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -78.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -949.820956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.820956 (E_RNA) where: Base-Base interactions energy: -665.080 where: short stacking energy: -296.421 Base-Backbone interact. energy: -0.414 local terms energy: -284.326119 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -915.091245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.091245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.091245 (E_RNA) where: Base-Base interactions energy: -641.329 where: short stacking energy: -283.509 Base-Backbone interact. energy: -0.097 local terms energy: -273.665468 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -864.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.759638 (E_RNA) where: Base-Base interactions energy: -609.921 where: short stacking energy: -258.250 Base-Backbone interact. energy: -2.497 local terms energy: -252.341727 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -874.676136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.676136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.676136 (E_RNA) where: Base-Base interactions energy: -612.069 where: short stacking energy: -267.973 Base-Backbone interact. energy: -1.559 local terms energy: -261.047879 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -72.214 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -790.401757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.401757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.401757 (E_RNA) where: Base-Base interactions energy: -545.274 where: short stacking energy: -228.622 Base-Backbone interact. energy: -0.666 local terms energy: -244.462108 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -698.943183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.943183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.943183 (E_RNA) where: Base-Base interactions energy: -468.420 where: short stacking energy: -185.345 Base-Backbone interact. energy: -1.230 local terms energy: -229.292806 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -41.895 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -459.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.343167 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -148.074 Base-Backbone interact. energy: 1.175 local terms energy: -198.257106 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -23.434 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -583.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828040 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.503 local terms energy: -202.402518 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -983.951235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.951235 (E_RNA) where: Base-Base interactions energy: -700.462 where: short stacking energy: -293.816 Base-Backbone interact. energy: -0.622 local terms energy: -282.867589 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -981.574361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.574361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.574361 (E_RNA) where: Base-Base interactions energy: -710.353 where: short stacking energy: -298.125 Base-Backbone interact. energy: -0.766 local terms energy: -270.455427 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -78.871 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -928.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.265092 (E_RNA) where: Base-Base interactions energy: -642.386 where: short stacking energy: -273.597 Base-Backbone interact. energy: -2.038 local terms energy: -283.841738 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -81.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -921.222327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.222327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.222327 (E_RNA) where: Base-Base interactions energy: -647.756 where: short stacking energy: -273.664 Base-Backbone interact. energy: -1.342 local terms energy: -272.124272 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -876.708041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.708041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.708041 (E_RNA) where: Base-Base interactions energy: -625.970 where: short stacking energy: -259.128 Base-Backbone interact. energy: -1.285 local terms energy: -249.452651 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -832.396387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.396387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.396387 (E_RNA) where: Base-Base interactions energy: -588.172 where: short stacking energy: -226.523 Base-Backbone interact. energy: -1.944 local terms energy: -242.280570 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -63.895 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -724.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.981606 (E_RNA) where: Base-Base interactions energy: -497.413 where: short stacking energy: -213.533 Base-Backbone interact. energy: -2.134 local terms energy: -225.434525 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -54.703 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -782.338406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.338406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.338406 (E_RNA) where: Base-Base interactions energy: -543.771 where: short stacking energy: -234.415 Base-Backbone interact. energy: -0.589 local terms energy: -237.978548 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -66.805 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -557.664561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664561 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.573 local terms energy: -189.799176 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -26.567 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: 386 Temperature: 1.350000 Total energy: -419.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.081392 (E_RNA) where: Base-Base interactions energy: -255.054 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.130 local terms energy: -163.896830 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -974.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.535566 (E_RNA) where: Base-Base interactions energy: -690.067 where: short stacking energy: -291.106 Base-Backbone interact. energy: 0.120 local terms energy: -284.588350 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -952.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.238338 (E_RNA) where: Base-Base interactions energy: -688.016 where: short stacking energy: -269.671 Base-Backbone interact. energy: -2.809 local terms energy: -261.413836 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -944.150240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.150240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.150240 (E_RNA) where: Base-Base interactions energy: -674.979 where: short stacking energy: -294.224 Base-Backbone interact. energy: -0.833 local terms energy: -268.338303 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -923.567656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.567656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.567656 (E_RNA) where: Base-Base interactions energy: -647.403 where: short stacking energy: -284.823 Base-Backbone interact. energy: -0.986 local terms energy: -275.178664 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -871.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.100641 (E_RNA) where: Base-Base interactions energy: -611.167 where: short stacking energy: -254.447 Base-Backbone interact. energy: -1.447 local terms energy: -258.487206 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -68.966 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -822.115926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.115926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.115926 (E_RNA) where: Base-Base interactions energy: -574.403 where: short stacking energy: -242.389 Base-Backbone interact. energy: -0.468 local terms energy: -247.244591 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -68.609 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -697.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.170576 (E_RNA) where: Base-Base interactions energy: -485.319 where: short stacking energy: -192.613 Base-Backbone interact. energy: -0.833 local terms energy: -211.019074 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -767.588302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.588302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.588302 (E_RNA) where: Base-Base interactions energy: -547.546 where: short stacking energy: -248.107 Base-Backbone interact. energy: -1.071 local terms energy: -218.971840 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -576.742544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.742544 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.346 local terms energy: -194.579083 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -503.264487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264487 (E_RNA) where: Base-Base interactions energy: -329.044 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.935 local terms energy: -173.285395 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -29.759 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -989.439825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.439825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.439825 (E_RNA) where: Base-Base interactions energy: -694.490 where: short stacking energy: -296.770 Base-Backbone interact. energy: -0.983 local terms energy: -293.967025 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -74.296 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -967.165901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.165901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.165901 (E_RNA) where: Base-Base interactions energy: -691.456 where: short stacking energy: -280.804 Base-Backbone interact. energy: -1.765 local terms energy: -273.945668 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -76.886 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -944.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.224521 (E_RNA) where: Base-Base interactions energy: -661.483 where: short stacking energy: -269.614 Base-Backbone interact. energy: 2.359 local terms energy: -285.101109 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -914.340993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.340993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.340993 (E_RNA) where: Base-Base interactions energy: -643.004 where: short stacking energy: -273.635 Base-Backbone interact. energy: -1.180 local terms energy: -270.157302 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -77.027 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -865.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.191974 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -257.922 Base-Backbone interact. energy: -1.206 local terms energy: -254.320516 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -858.321630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.321630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.321630 (E_RNA) where: Base-Base interactions energy: -623.047 where: short stacking energy: -263.699 Base-Backbone interact. energy: 0.099 local terms energy: -235.373466 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -69.091 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: 388 Temperature: 1.200000 Total energy: -823.823364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.823364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.823364 (E_RNA) where: Base-Base interactions energy: -580.597 where: short stacking energy: -261.921 Base-Backbone interact. energy: -1.540 local terms energy: -241.686245 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -71.400 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -677.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.722961 (E_RNA) where: Base-Base interactions energy: -477.808 where: short stacking energy: -199.490 Base-Backbone interact. energy: -1.809 local terms energy: -198.105964 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -39.870 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: 388 Temperature: 1.300000 Total energy: -550.790132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790132 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -157.522 Base-Backbone interact. energy: -1.417 local terms energy: -198.384458 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -36.647 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: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -568.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750388 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -172.953 Base-Backbone interact. energy: 0.125 local terms energy: -174.161774 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -973.437255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.437255 (E_RNA) where: Base-Base interactions energy: -707.871 where: short stacking energy: -296.066 Base-Backbone interact. energy: -0.024 local terms energy: -265.542436 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -965.760563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.760563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.760563 (E_RNA) where: Base-Base interactions energy: -681.156 where: short stacking energy: -281.943 Base-Backbone interact. energy: -1.597 local terms energy: -283.007549 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -949.462840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.462840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.462840 (E_RNA) where: Base-Base interactions energy: -663.266 where: short stacking energy: -294.217 Base-Backbone interact. energy: -1.294 local terms energy: -284.903167 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -923.292739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.292739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.292739 (E_RNA) where: Base-Base interactions energy: -638.020 where: short stacking energy: -274.143 Base-Backbone interact. energy: -1.478 local terms energy: -283.794636 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -85.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -836.576391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.576391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.576391 (E_RNA) where: Base-Base interactions energy: -594.376 where: short stacking energy: -245.699 Base-Backbone interact. energy: 0.731 local terms energy: -242.931378 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -825.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.226353 (E_RNA) where: Base-Base interactions energy: -598.676 where: short stacking energy: -244.049 Base-Backbone interact. energy: 1.155 local terms energy: -227.705450 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -805.444449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.444449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.444449 (E_RNA) where: Base-Base interactions energy: -566.960 where: short stacking energy: -248.919 Base-Backbone interact. energy: -1.633 local terms energy: -236.851808 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -632.623332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.623332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623332 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -191.882 Base-Backbone interact. energy: -0.621 local terms energy: -196.639626 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -533.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596421 (E_RNA) where: Base-Base interactions energy: -349.721 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.172 local terms energy: -183.703486 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -22.525 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -574.396887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396887 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -160.729 Base-Backbone interact. energy: -2.581 local terms energy: -177.182112 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -967.631471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.631471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.631471 (E_RNA) where: Base-Base interactions energy: -691.970 where: short stacking energy: -278.542 Base-Backbone interact. energy: -0.826 local terms energy: -274.835472 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -956.903099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.903099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.903099 (E_RNA) where: Base-Base interactions energy: -681.763 where: short stacking energy: -287.742 Base-Backbone interact. energy: -1.852 local terms energy: -273.288706 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -77.808 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -959.459486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.459486 (E_RNA) where: Base-Base interactions energy: -678.846 where: short stacking energy: -275.380 Base-Backbone interact. energy: 1.056 local terms energy: -281.669462 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -84.384 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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -926.903764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.903764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.903764 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -280.044 Base-Backbone interact. energy: -1.145 local terms energy: -278.916520 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -844.877536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.877536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.877536 (E_RNA) where: Base-Base interactions energy: -609.655 where: short stacking energy: -249.324 Base-Backbone interact. energy: 1.232 local terms energy: -236.453950 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -838.527278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.527278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.527278 (E_RNA) where: Base-Base interactions energy: -602.733 where: short stacking energy: -251.052 Base-Backbone interact. energy: 1.190 local terms energy: -236.984280 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -806.127579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.127579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.127579 (E_RNA) where: Base-Base interactions energy: -569.421 where: short stacking energy: -231.016 Base-Backbone interact. energy: -0.788 local terms energy: -235.918878 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -65.686 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -632.293852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.293852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.293852 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -180.166 Base-Backbone interact. energy: -0.557 local terms energy: -208.690055 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -556.020684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020684 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.224 local terms energy: -187.610966 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -570.647707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647707 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -177.566 Base-Backbone interact. energy: -0.603 local terms energy: -167.065090 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -964.098535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.098535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.098535 (E_RNA) where: Base-Base interactions energy: -680.255 where: short stacking energy: -277.874 Base-Backbone interact. energy: 0.857 local terms energy: -284.700872 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -952.712034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.712034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.712034 (E_RNA) where: Base-Base interactions energy: -686.756 where: short stacking energy: -291.845 Base-Backbone interact. energy: -0.122 local terms energy: -265.834044 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -82.754 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -914.539420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.539420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.539420 (E_RNA) where: Base-Base interactions energy: -646.534 where: short stacking energy: -269.422 Base-Backbone interact. energy: -0.576 local terms energy: -267.429192 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -75.674 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -927.183149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.183149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.183149 (E_RNA) where: Base-Base interactions energy: -649.260 where: short stacking energy: -279.782 Base-Backbone interact. energy: -1.276 local terms energy: -276.647053 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -853.138988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.138988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.138988 (E_RNA) where: Base-Base interactions energy: -610.798 where: short stacking energy: -252.605 Base-Backbone interact. energy: -2.652 local terms energy: -239.689596 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -826.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.723178 (E_RNA) where: Base-Base interactions energy: -594.284 where: short stacking energy: -246.173 Base-Backbone interact. energy: -1.284 local terms energy: -231.155340 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -57.167 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -813.069229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.069229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.069229 (E_RNA) where: Base-Base interactions energy: -578.976 where: short stacking energy: -235.448 Base-Backbone interact. energy: -2.084 local terms energy: -232.008982 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -626.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.208625 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -182.009 Base-Backbone interact. energy: -0.774 local terms energy: -200.457104 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -569.402301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.402301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402301 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -189.742 Base-Backbone interact. energy: 3.198 local terms energy: -184.413149 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -606.602910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602910 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -195.731 Base-Backbone interact. energy: 0.852 local terms energy: -152.315978 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.921 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -985.464935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.464935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.464935 (E_RNA) where: Base-Base interactions energy: -704.956 where: short stacking energy: -283.027 Base-Backbone interact. energy: -0.116 local terms energy: -280.392766 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -79.487 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -954.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.676823 (E_RNA) where: Base-Base interactions energy: -675.049 where: short stacking energy: -282.393 Base-Backbone interact. energy: -0.166 local terms energy: -279.461553 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -933.231291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.231291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.231291 (E_RNA) where: Base-Base interactions energy: -655.819 where: short stacking energy: -288.501 Base-Backbone interact. energy: 1.128 local terms energy: -278.540669 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -78.718 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -912.614186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.614186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.614186 (E_RNA) where: Base-Base interactions energy: -637.722 where: short stacking energy: -261.432 Base-Backbone interact. energy: -0.598 local terms energy: -274.294898 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -875.238149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.238149 (E_RNA) where: Base-Base interactions energy: -615.321 where: short stacking energy: -248.716 Base-Backbone interact. energy: 0.358 local terms energy: -260.275072 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -821.452724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.452724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.452724 (E_RNA) where: Base-Base interactions energy: -579.805 where: short stacking energy: -244.252 Base-Backbone interact. energy: -1.412 local terms energy: -240.235846 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -60.077 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -804.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.158181 (E_RNA) where: Base-Base interactions energy: -583.369 where: short stacking energy: -254.554 Base-Backbone interact. energy: -3.300 local terms energy: -217.489082 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -667.212239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.212239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.212239 (E_RNA) where: Base-Base interactions energy: -453.279 where: short stacking energy: -193.956 Base-Backbone interact. energy: -1.332 local terms energy: -212.600760 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -672.825386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825386 (E_RNA) where: Base-Base interactions energy: -487.459 where: short stacking energy: -190.470 Base-Backbone interact. energy: 0.352 local terms energy: -185.718429 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.855 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: 392 Temperature: 1.350000 Total energy: -518.437840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437840 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.185 local terms energy: -180.222112 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.574 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -985.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.912161 (E_RNA) where: Base-Base interactions energy: -707.209 where: short stacking energy: -287.574 Base-Backbone interact. energy: -0.692 local terms energy: -278.010811 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -76.305 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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -955.452036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.452036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.452036 (E_RNA) where: Base-Base interactions energy: -664.896 where: short stacking energy: -295.857 Base-Backbone interact. energy: -1.239 local terms energy: -289.317220 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -952.943697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.943697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.943697 (E_RNA) where: Base-Base interactions energy: -665.082 where: short stacking energy: -297.500 Base-Backbone interact. energy: -0.550 local terms energy: -287.312404 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -81.916 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -879.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.687878 (E_RNA) where: Base-Base interactions energy: -610.769 where: short stacking energy: -262.483 Base-Backbone interact. energy: -1.087 local terms energy: -267.831676 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -880.328129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.328129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.328129 (E_RNA) where: Base-Base interactions energy: -627.774 where: short stacking energy: -270.027 Base-Backbone interact. energy: 0.032 local terms energy: -252.586244 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -822.848732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.848732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.848732 (E_RNA) where: Base-Base interactions energy: -583.088 where: short stacking energy: -251.080 Base-Backbone interact. energy: 0.542 local terms energy: -240.302580 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -800.606536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.606536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.606536 (E_RNA) where: Base-Base interactions energy: -564.817 where: short stacking energy: -250.502 Base-Backbone interact. energy: -1.205 local terms energy: -234.584389 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -639.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.881497 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -186.462 Base-Backbone interact. energy: 0.632 local terms energy: -214.395725 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -649.354702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.354702 (E_RNA) where: Base-Base interactions energy: -454.581 where: short stacking energy: -178.921 Base-Backbone interact. energy: -1.670 local terms energy: -193.103103 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -514.437410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437410 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -158.738 Base-Backbone interact. energy: -1.928 local terms energy: -167.968213 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -974.239701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.239701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.239701 (E_RNA) where: Base-Base interactions energy: -690.621 where: short stacking energy: -296.195 Base-Backbone interact. energy: -2.349 local terms energy: -281.269678 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -85.118 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -979.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.389159 (E_RNA) where: Base-Base interactions energy: -695.292 where: short stacking energy: -284.363 Base-Backbone interact. energy: -1.641 local terms energy: -282.456175 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -943.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.170060 (E_RNA) where: Base-Base interactions energy: -657.867 where: short stacking energy: -294.510 Base-Backbone interact. energy: -0.306 local terms energy: -284.997242 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -87.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -861.558294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.558294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.558294 (E_RNA) where: Base-Base interactions energy: -597.949 where: short stacking energy: -244.355 Base-Backbone interact. energy: 0.745 local terms energy: -264.354435 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -64.348 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -882.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.012985 (E_RNA) where: Base-Base interactions energy: -622.038 where: short stacking energy: -263.540 Base-Backbone interact. energy: 2.937 local terms energy: -262.912202 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -72.342 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -826.436975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.436975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.436975 (E_RNA) where: Base-Base interactions energy: -598.481 where: short stacking energy: -253.895 Base-Backbone interact. energy: -0.818 local terms energy: -227.138634 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -799.786463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.786463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.786463 (E_RNA) where: Base-Base interactions energy: -540.728 where: short stacking energy: -230.186 Base-Backbone interact. energy: 0.119 local terms energy: -259.177358 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -653.960332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.960332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.960332 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.969 local terms energy: -204.729202 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -678.187954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.187954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.187954 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -201.249 Base-Backbone interact. energy: 0.092 local terms energy: -204.632471 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415833 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.694 local terms energy: -191.493912 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -32.502 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -984.227995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.227995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.227995 (E_RNA) where: Base-Base interactions energy: -688.991 where: short stacking energy: -302.132 Base-Backbone interact. energy: -1.623 local terms energy: -293.614281 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -86.008 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -958.297668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.297668 (E_RNA) where: Base-Base interactions energy: -678.713 where: short stacking energy: -301.200 Base-Backbone interact. energy: -0.772 local terms energy: -278.813638 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -80.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -945.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.989593 (E_RNA) where: Base-Base interactions energy: -691.550 where: short stacking energy: -287.110 Base-Backbone interact. energy: -0.762 local terms energy: -253.677513 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -897.342029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.342029 (E_RNA) where: Base-Base interactions energy: -628.159 where: short stacking energy: -264.191 Base-Backbone interact. energy: 0.760 local terms energy: -269.942748 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -841.597334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.597334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.597334 (E_RNA) where: Base-Base interactions energy: -598.661 where: short stacking energy: -239.384 Base-Backbone interact. energy: -1.121 local terms energy: -241.815225 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -65.009 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -870.046620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.046620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.046620 (E_RNA) where: Base-Base interactions energy: -628.109 where: short stacking energy: -266.636 Base-Backbone interact. energy: -0.098 local terms energy: -241.839098 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -789.375869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.375869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.375869 (E_RNA) where: Base-Base interactions energy: -567.544 where: short stacking energy: -244.549 Base-Backbone interact. energy: 0.528 local terms energy: -222.360079 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -704.845575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.845575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.845575 (E_RNA) where: Base-Base interactions energy: -493.613 where: short stacking energy: -210.295 Base-Backbone interact. energy: -0.712 local terms energy: -210.521003 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -631.202752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.202752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.202752 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -187.254 Base-Backbone interact. energy: 0.559 local terms energy: -201.745591 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -542.281273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.281273 (E_RNA) where: Base-Base interactions energy: -346.201 where: short stacking energy: -155.477 Base-Backbone interact. energy: 1.888 local terms energy: -197.968704 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -34.193 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: 396 Temperature: 0.900000 Total energy: -987.101934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.101934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.101934 (E_RNA) where: Base-Base interactions energy: -696.610 where: short stacking energy: -302.152 Base-Backbone interact. energy: -0.321 local terms energy: -290.171392 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -955.925426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.925426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.925426 (E_RNA) where: Base-Base interactions energy: -672.263 where: short stacking energy: -291.179 Base-Backbone interact. energy: -0.504 local terms energy: -283.159018 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -931.934738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.934738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.934738 (E_RNA) where: Base-Base interactions energy: -665.233 where: short stacking energy: -281.010 Base-Backbone interact. energy: -0.589 local terms energy: -266.113119 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -929.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.666998 (E_RNA) where: Base-Base interactions energy: -643.794 where: short stacking energy: -250.650 Base-Backbone interact. energy: -0.542 local terms energy: -285.331415 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -68.454 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -869.728817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.728817 (E_RNA) where: Base-Base interactions energy: -619.827 where: short stacking energy: -251.317 Base-Backbone interact. energy: -0.947 local terms energy: -248.954752 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -66.262 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -825.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.728570 (E_RNA) where: Base-Base interactions energy: -604.931 where: short stacking energy: -233.152 Base-Backbone interact. energy: -1.527 local terms energy: -219.270543 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -743.668902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.668902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.668902 (E_RNA) where: Base-Base interactions energy: -510.481 where: short stacking energy: -218.290 Base-Backbone interact. energy: -0.577 local terms energy: -232.610584 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -710.859380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.859380 (E_RNA) where: Base-Base interactions energy: -481.971 where: short stacking energy: -213.193 Base-Backbone interact. energy: 0.066 local terms energy: -228.954169 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -602.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791056 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -186.344 Base-Backbone interact. energy: -1.871 local terms energy: -172.412872 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -520.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758540 (E_RNA) where: Base-Base interactions energy: -331.501 where: short stacking energy: -140.905 Base-Backbone interact. energy: -1.298 local terms energy: -187.959111 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -26.107 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -978.394688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.394688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.394688 (E_RNA) where: Base-Base interactions energy: -694.190 where: short stacking energy: -281.346 Base-Backbone interact. energy: -1.110 local terms energy: -283.095122 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -85.046 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: 397 Temperature: 0.950000 Total energy: -963.344096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.344096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.344096 (E_RNA) where: Base-Base interactions energy: -683.088 where: short stacking energy: -288.245 Base-Backbone interact. energy: 2.529 local terms energy: -282.784819 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -933.454537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.454537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.454537 (E_RNA) where: Base-Base interactions energy: -649.039 where: short stacking energy: -271.868 Base-Backbone interact. energy: -0.923 local terms energy: -283.492084 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -917.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.280116 (E_RNA) where: Base-Base interactions energy: -665.556 where: short stacking energy: -262.926 Base-Backbone interact. energy: -1.213 local terms energy: -250.511944 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -866.864568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.864568 (E_RNA) where: Base-Base interactions energy: -619.550 where: short stacking energy: -267.837 Base-Backbone interact. energy: -1.225 local terms energy: -246.089560 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -839.397332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.397332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.397332 (E_RNA) where: Base-Base interactions energy: -572.325 where: short stacking energy: -255.029 Base-Backbone interact. energy: -0.300 local terms energy: -266.772532 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -786.329648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.329648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.329648 (E_RNA) where: Base-Base interactions energy: -537.226 where: short stacking energy: -229.217 Base-Backbone interact. energy: 0.938 local terms energy: -250.040958 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -717.199113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.199113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.199113 (E_RNA) where: Base-Base interactions energy: -510.349 where: short stacking energy: -211.333 Base-Backbone interact. energy: 2.617 local terms energy: -209.467398 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -630.649772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.649772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.649772 (E_RNA) where: Base-Base interactions energy: -467.059 where: short stacking energy: -178.306 Base-Backbone interact. energy: 2.153 local terms energy: -165.743692 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -552.519265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519265 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.073 local terms energy: -176.075780 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -980.042370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.042370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.042370 (E_RNA) where: Base-Base interactions energy: -684.207 where: short stacking energy: -305.223 Base-Backbone interact. energy: -0.154 local terms energy: -295.681452 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -973.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.974025 (E_RNA) where: Base-Base interactions energy: -682.988 where: short stacking energy: -280.614 Base-Backbone interact. energy: -1.577 local terms energy: -289.409411 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -930.999329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.999329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.999329 (E_RNA) where: Base-Base interactions energy: -655.916 where: short stacking energy: -261.051 Base-Backbone interact. energy: -1.527 local terms energy: -273.555672 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -901.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.307690 (E_RNA) where: Base-Base interactions energy: -644.014 where: short stacking energy: -263.497 Base-Backbone interact. energy: 0.134 local terms energy: -257.428103 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -73.309 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -863.504553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.504553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.504553 (E_RNA) where: Base-Base interactions energy: -602.313 where: short stacking energy: -257.555 Base-Backbone interact. energy: -1.156 local terms energy: -260.035697 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -835.408281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.408281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.408281 (E_RNA) where: Base-Base interactions energy: -583.599 where: short stacking energy: -245.592 Base-Backbone interact. energy: -0.738 local terms energy: -251.070796 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -803.657839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.657839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.657839 (E_RNA) where: Base-Base interactions energy: -551.652 where: short stacking energy: -245.360 Base-Backbone interact. energy: -0.003 local terms energy: -252.002966 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -723.812380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.812380 (E_RNA) where: Base-Base interactions energy: -514.877 where: short stacking energy: -231.333 Base-Backbone interact. energy: -0.931 local terms energy: -208.004367 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -655.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.319773 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -199.981 Base-Backbone interact. energy: -2.893 local terms energy: -193.184209 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -554.723195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723195 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -166.991 Base-Backbone interact. energy: 0.564 local terms energy: -185.909141 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -988.163837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.163837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.163837 (E_RNA) where: Base-Base interactions energy: -695.687 where: short stacking energy: -300.327 Base-Backbone interact. energy: -0.478 local terms energy: -291.999183 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -83.319 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -956.640185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.640185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.640185 (E_RNA) where: Base-Base interactions energy: -679.917 where: short stacking energy: -282.247 Base-Backbone interact. energy: -0.607 local terms energy: -276.116607 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -82.359 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -936.898695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.898695 (E_RNA) where: Base-Base interactions energy: -674.051 where: short stacking energy: -264.204 Base-Backbone interact. energy: -1.710 local terms energy: -261.137832 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -67.125 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -885.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.182659 (E_RNA) where: Base-Base interactions energy: -630.257 where: short stacking energy: -240.822 Base-Backbone interact. energy: -1.072 local terms energy: -253.853755 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -855.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.476870 (E_RNA) where: Base-Base interactions energy: -616.726 where: short stacking energy: -254.920 Base-Backbone interact. energy: -0.760 local terms energy: -237.990552 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -835.720002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.720002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.720002 (E_RNA) where: Base-Base interactions energy: -588.269 where: short stacking energy: -248.993 Base-Backbone interact. energy: 0.468 local terms energy: -247.919010 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -753.510303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.510303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.510303 (E_RNA) where: Base-Base interactions energy: -525.613 where: short stacking energy: -211.333 Base-Backbone interact. energy: -1.325 local terms energy: -226.572048 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -61.026 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -719.791838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.791838 (E_RNA) where: Base-Base interactions energy: -502.016 where: short stacking energy: -216.781 Base-Backbone interact. energy: 0.225 local terms energy: -218.000796 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.642 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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -609.117467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117467 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -152.799 Base-Backbone interact. energy: 0.200 local terms energy: -205.881467 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -32.836 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -527.744263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744263 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.946 local terms energy: -164.216626 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -984.920616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.920616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.920616 (E_RNA) where: Base-Base interactions energy: -703.923 where: short stacking energy: -309.386 Base-Backbone interact. energy: -0.502 local terms energy: -280.495155 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -961.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.850629 (E_RNA) where: Base-Base interactions energy: -668.414 where: short stacking energy: -287.046 Base-Backbone interact. energy: -0.768 local terms energy: -292.668752 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -82.495 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -872.519573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.519573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.519573 (E_RNA) where: Base-Base interactions energy: -620.104 where: short stacking energy: -265.621 Base-Backbone interact. energy: -2.713 local terms energy: -249.703247 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -904.948023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.948023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.948023 (E_RNA) where: Base-Base interactions energy: -656.051 where: short stacking energy: -256.024 Base-Backbone interact. energy: 1.300 local terms energy: -250.196790 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -860.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.035009 (E_RNA) where: Base-Base interactions energy: -615.003 where: short stacking energy: -262.224 Base-Backbone interact. energy: 1.710 local terms energy: -246.742292 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -858.789388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.789388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.789388 (E_RNA) where: Base-Base interactions energy: -621.539 where: short stacking energy: -256.154 Base-Backbone interact. energy: -3.285 local terms energy: -233.965043 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -741.718649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.718649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.718649 (E_RNA) where: Base-Base interactions energy: -516.863 where: short stacking energy: -216.846 Base-Backbone interact. energy: 0.334 local terms energy: -225.189123 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -738.009837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.009837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.009837 (E_RNA) where: Base-Base interactions energy: -535.066 where: short stacking energy: -231.116 Base-Backbone interact. energy: -1.297 local terms energy: -201.646986 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -562.449926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.449926 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.797 local terms energy: -189.228637 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -544.429329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.429329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.429329 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -167.327 Base-Backbone interact. energy: 6.082 local terms energy: -178.276325 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -28.519 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -982.515815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.515815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.515815 (E_RNA) where: Base-Base interactions energy: -682.785 where: short stacking energy: -295.944 Base-Backbone interact. energy: -0.501 local terms energy: -299.229396 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -85.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -964.381766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.381766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.381766 (E_RNA) where: Base-Base interactions energy: -684.669 where: short stacking energy: -282.673 Base-Backbone interact. energy: -2.207 local terms energy: -277.505468 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -898.267241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.267241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.267241 (E_RNA) where: Base-Base interactions energy: -627.061 where: short stacking energy: -264.621 Base-Backbone interact. energy: -0.105 local terms energy: -271.101363 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -909.066614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.066614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.066614 (E_RNA) where: Base-Base interactions energy: -650.576 where: short stacking energy: -273.732 Base-Backbone interact. energy: -1.537 local terms energy: -256.953192 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -72.425 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -873.603167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.603167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.603167 (E_RNA) where: Base-Base interactions energy: -608.141 where: short stacking energy: -268.430 Base-Backbone interact. energy: 1.600 local terms energy: -267.061565 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -75.525 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -865.713381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.713381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.713381 (E_RNA) where: Base-Base interactions energy: -644.413 where: short stacking energy: -252.503 Base-Backbone interact. energy: -0.586 local terms energy: -220.714512 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -759.255798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.255798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.255798 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -227.316 Base-Backbone interact. energy: -2.595 local terms energy: -220.740841 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -57.013 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -721.372500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.372500 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -198.752 Base-Backbone interact. energy: 0.096 local terms energy: -221.094343 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -600.545491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545491 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -177.814 Base-Backbone interact. energy: 6.282 local terms energy: -217.125122 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -533.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.575234 (E_RNA) where: Base-Base interactions energy: -344.085 where: short stacking energy: -160.452 Base-Backbone interact. energy: -2.567 local terms energy: -186.923715 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1003.907330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.907330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.907330 (E_RNA) where: Base-Base interactions energy: -713.249 where: short stacking energy: -312.223 Base-Backbone interact. energy: -1.048 local terms energy: -289.610874 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -970.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.715416 (E_RNA) where: Base-Base interactions energy: -695.518 where: short stacking energy: -297.017 Base-Backbone interact. energy: -0.764 local terms energy: -274.433266 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -932.758871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.758871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.758871 (E_RNA) where: Base-Base interactions energy: -685.415 where: short stacking energy: -270.673 Base-Backbone interact. energy: -1.313 local terms energy: -246.030578 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -887.846739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.846739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.846739 (E_RNA) where: Base-Base interactions energy: -624.700 where: short stacking energy: -255.389 Base-Backbone interact. energy: -1.630 local terms energy: -261.516627 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -72.151 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -859.379117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.379117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.379117 (E_RNA) where: Base-Base interactions energy: -604.346 where: short stacking energy: -257.345 Base-Backbone interact. energy: -2.177 local terms energy: -252.856042 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -847.232756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.232756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.232756 (E_RNA) where: Base-Base interactions energy: -606.385 where: short stacking energy: -243.455 Base-Backbone interact. energy: 1.146 local terms energy: -241.994270 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -773.561565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.561565 (E_RNA) where: Base-Base interactions energy: -547.932 where: short stacking energy: -233.481 Base-Backbone interact. energy: -1.646 local terms energy: -223.984322 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -686.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.735401 (E_RNA) where: Base-Base interactions energy: -476.503 where: short stacking energy: -204.682 Base-Backbone interact. energy: -0.947 local terms energy: -209.285410 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -581.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523706 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -172.712 Base-Backbone interact. energy: -1.604 local terms energy: -186.463540 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -546.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394861 (E_RNA) where: Base-Base interactions energy: -342.654 where: short stacking energy: -135.452 Base-Backbone interact. energy: -1.715 local terms energy: -202.025745 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -984.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.796319 (E_RNA) where: Base-Base interactions energy: -693.159 where: short stacking energy: -294.401 Base-Backbone interact. energy: -0.808 local terms energy: -290.829857 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -964.955926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.955926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.955926 (E_RNA) where: Base-Base interactions energy: -690.824 where: short stacking energy: -293.128 Base-Backbone interact. energy: -0.114 local terms energy: -274.017557 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -73.026 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -954.857349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.857349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.857349 (E_RNA) where: Base-Base interactions energy: -672.018 where: short stacking energy: -299.524 Base-Backbone interact. energy: -0.492 local terms energy: -282.347740 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -83.384 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -878.370917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.370917 (E_RNA) where: Base-Base interactions energy: -626.617 where: short stacking energy: -253.517 Base-Backbone interact. energy: -0.872 local terms energy: -250.882495 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -66.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -850.330853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.330853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.330853 (E_RNA) where: Base-Base interactions energy: -608.857 where: short stacking energy: -255.706 Base-Backbone interact. energy: -1.046 local terms energy: -240.427547 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -863.470607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.470607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.470607 (E_RNA) where: Base-Base interactions energy: -631.340 where: short stacking energy: -269.437 Base-Backbone interact. energy: -0.265 local terms energy: -231.866081 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -805.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.022873 (E_RNA) where: Base-Base interactions energy: -557.516 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.742 local terms energy: -246.764909 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -709.901360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.901360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.901360 (E_RNA) where: Base-Base interactions energy: -505.960 where: short stacking energy: -191.102 Base-Backbone interact. energy: -0.491 local terms energy: -203.450654 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -44.351 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -542.711188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711188 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -163.903 Base-Backbone interact. energy: -1.140 local terms energy: -178.990127 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -580.618078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618078 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.954 local terms energy: -200.292166 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -33.084 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: 404 Temperature: 0.900000 Total energy: -984.892044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.892044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.892044 (E_RNA) where: Base-Base interactions energy: -690.728 where: short stacking energy: -292.198 Base-Backbone interact. energy: -0.044 local terms energy: -294.120272 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -939.651671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.651671 (E_RNA) where: Base-Base interactions energy: -674.220 where: short stacking energy: -280.977 Base-Backbone interact. energy: -1.357 local terms energy: -264.075073 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -954.559137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.559137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.559137 (E_RNA) where: Base-Base interactions energy: -678.978 where: short stacking energy: -296.276 Base-Backbone interact. energy: -0.874 local terms energy: -274.707190 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -80.612 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: 404 Temperature: 1.050000 Total energy: -894.758385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.758385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.758385 (E_RNA) where: Base-Base interactions energy: -646.139 where: short stacking energy: -265.577 Base-Backbone interact. energy: -1.522 local terms energy: -247.097544 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -853.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.417486 (E_RNA) where: Base-Base interactions energy: -596.172 where: short stacking energy: -234.690 Base-Backbone interact. energy: -1.729 local terms energy: -255.517014 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -865.261023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.261023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.261023 (E_RNA) where: Base-Base interactions energy: -613.690 where: short stacking energy: -260.153 Base-Backbone interact. energy: -0.342 local terms energy: -251.228606 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -798.167318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.167318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.167318 (E_RNA) where: Base-Base interactions energy: -571.595 where: short stacking energy: -226.637 Base-Backbone interact. energy: -0.527 local terms energy: -226.045337 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -705.144308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.144308 (E_RNA) where: Base-Base interactions energy: -502.110 where: short stacking energy: -208.419 Base-Backbone interact. energy: 0.101 local terms energy: -203.135717 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -549.036603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036603 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -162.431 Base-Backbone interact. energy: -1.395 local terms energy: -196.013118 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -26.113 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -532.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.799782 (E_RNA) where: Base-Base interactions energy: -348.652 where: short stacking energy: -143.096 Base-Backbone interact. energy: -1.477 local terms energy: -182.670809 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -982.719717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.719717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.719717 (E_RNA) where: Base-Base interactions energy: -695.828 where: short stacking energy: -282.290 Base-Backbone interact. energy: -0.843 local terms energy: -286.048910 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -969.493714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.493714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.493714 (E_RNA) where: Base-Base interactions energy: -679.260 where: short stacking energy: -297.355 Base-Backbone interact. energy: -0.861 local terms energy: -289.372898 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -85.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -926.305562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.305562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.305562 (E_RNA) where: Base-Base interactions energy: -659.440 where: short stacking energy: -267.979 Base-Backbone interact. energy: -0.888 local terms energy: -265.978480 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -71.109 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -873.014112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.014112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.014112 (E_RNA) where: Base-Base interactions energy: -608.553 where: short stacking energy: -239.356 Base-Backbone interact. energy: 1.007 local terms energy: -265.467938 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -848.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.777986 (E_RNA) where: Base-Base interactions energy: -593.999 where: short stacking energy: -231.326 Base-Backbone interact. energy: -0.451 local terms energy: -254.327222 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -832.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.309324 (E_RNA) where: Base-Base interactions energy: -587.200 where: short stacking energy: -257.670 Base-Backbone interact. energy: -0.188 local terms energy: -244.922056 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -764.761662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.761662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.761662 (E_RNA) where: Base-Base interactions energy: -527.587 where: short stacking energy: -210.134 Base-Backbone interact. energy: 1.816 local terms energy: -238.990297 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -695.182994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.182994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.182994 (E_RNA) where: Base-Base interactions energy: -484.878 where: short stacking energy: -212.348 Base-Backbone interact. energy: 2.740 local terms energy: -213.044818 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -49.202 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -552.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385570 (E_RNA) where: Base-Base interactions energy: -354.660 where: short stacking energy: -165.489 Base-Backbone interact. energy: 1.055 local terms energy: -198.780298 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -499.840726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.840726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.840726 (E_RNA) where: Base-Base interactions energy: -322.437 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.561 local terms energy: -176.841963 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -31.493 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: 406 Temperature: 0.900000 Total energy: -978.810578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.810578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.810578 (E_RNA) where: Base-Base interactions energy: -673.560 where: short stacking energy: -293.117 Base-Backbone interact. energy: -0.135 local terms energy: -305.115677 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -963.117232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.117232 (E_RNA) where: Base-Base interactions energy: -673.112 where: short stacking energy: -290.878 Base-Backbone interact. energy: -1.836 local terms energy: -288.168845 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -84.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -896.238469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.238469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.238469 (E_RNA) where: Base-Base interactions energy: -622.791 where: short stacking energy: -276.412 Base-Backbone interact. energy: -2.442 local terms energy: -271.005191 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -918.513267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.513267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.513267 (E_RNA) where: Base-Base interactions energy: -645.443 where: short stacking energy: -255.540 Base-Backbone interact. energy: -1.227 local terms energy: -271.843878 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -73.391 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -877.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.744977 (E_RNA) where: Base-Base interactions energy: -620.883 where: short stacking energy: -251.867 Base-Backbone interact. energy: 0.852 local terms energy: -257.713760 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -823.280709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.280709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.280709 (E_RNA) where: Base-Base interactions energy: -578.108 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.484 local terms energy: -244.688649 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -779.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.953427 (E_RNA) where: Base-Base interactions energy: -561.381 where: short stacking energy: -246.027 Base-Backbone interact. energy: 0.944 local terms energy: -219.516755 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -727.785635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.785635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.785635 (E_RNA) where: Base-Base interactions energy: -513.371 where: short stacking energy: -202.565 Base-Backbone interact. energy: -1.286 local terms energy: -213.129020 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -530.927352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927352 (E_RNA) where: Base-Base interactions energy: -331.268 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.680 local terms energy: -198.979368 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -543.815553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.815553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815553 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -158.783 Base-Backbone interact. energy: -1.127 local terms energy: -165.440197 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -27.029 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -991.334367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.334367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.334367 (E_RNA) where: Base-Base interactions energy: -694.995 where: short stacking energy: -314.092 Base-Backbone interact. energy: -0.318 local terms energy: -296.021252 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -86.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -966.961541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.961541 (E_RNA) where: Base-Base interactions energy: -676.081 where: short stacking energy: -292.634 Base-Backbone interact. energy: -1.509 local terms energy: -289.371139 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -85.547 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -906.535136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.535136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.535136 (E_RNA) where: Base-Base interactions energy: -645.701 where: short stacking energy: -270.681 Base-Backbone interact. energy: -0.376 local terms energy: -260.458911 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -876.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.132258 (E_RNA) where: Base-Base interactions energy: -614.862 where: short stacking energy: -259.285 Base-Backbone interact. energy: -2.660 local terms energy: -258.610381 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -888.770228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.770228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.770228 (E_RNA) where: Base-Base interactions energy: -632.490 where: short stacking energy: -273.420 Base-Backbone interact. energy: -0.110 local terms energy: -256.169732 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -835.266142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.266142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.266142 (E_RNA) where: Base-Base interactions energy: -582.720 where: short stacking energy: -251.095 Base-Backbone interact. energy: 0.045 local terms energy: -252.591647 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -837.519965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.519965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.519965 (E_RNA) where: Base-Base interactions energy: -602.818 where: short stacking energy: -229.298 Base-Backbone interact. energy: -0.159 local terms energy: -234.542678 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -731.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.544965 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -209.196 Base-Backbone interact. energy: 2.686 local terms energy: -235.017387 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -56.145 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -534.964688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.964688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964688 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.282 local terms energy: -174.988557 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -26.613 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -532.336174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336174 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -157.504 Base-Backbone interact. energy: -1.788 local terms energy: -178.650977 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -21.652 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -978.450082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.450082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.450082 (E_RNA) where: Base-Base interactions energy: -677.791 where: short stacking energy: -301.178 Base-Backbone interact. energy: -1.151 local terms energy: -299.507683 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -85.430 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -958.402874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.402874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.402874 (E_RNA) where: Base-Base interactions energy: -667.365 where: short stacking energy: -301.866 Base-Backbone interact. energy: -0.207 local terms energy: -290.830897 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -896.788686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.788686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.788686 (E_RNA) where: Base-Base interactions energy: -639.794 where: short stacking energy: -255.921 Base-Backbone interact. energy: -1.374 local terms energy: -255.620136 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -69.128 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -872.071807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.071807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.071807 (E_RNA) where: Base-Base interactions energy: -621.669 where: short stacking energy: -259.535 Base-Backbone interact. energy: -1.738 local terms energy: -248.665244 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -903.674003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.674003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.674003 (E_RNA) where: Base-Base interactions energy: -646.357 where: short stacking energy: -249.314 Base-Backbone interact. energy: 1.452 local terms energy: -258.768810 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -70.458 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -821.861893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.861893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.861893 (E_RNA) where: Base-Base interactions energy: -574.530 where: short stacking energy: -236.204 Base-Backbone interact. energy: -0.074 local terms energy: -247.258274 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -837.247251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.247251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.247251 (E_RNA) where: Base-Base interactions energy: -593.371 where: short stacking energy: -244.702 Base-Backbone interact. energy: -0.882 local terms energy: -242.993996 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -70.177 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: 408 Temperature: 1.250000 Total energy: -721.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.510407 (E_RNA) where: Base-Base interactions energy: -493.020 where: short stacking energy: -209.851 Base-Backbone interact. energy: 0.576 local terms energy: -229.065668 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -546.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580385 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -163.178 Base-Backbone interact. energy: -1.783 local terms energy: -177.645896 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -31.696 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -539.994088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.994088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.994088 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.392 local terms energy: -183.867503 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -30.414 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -980.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.092442 (E_RNA) where: Base-Base interactions energy: -686.728 where: short stacking energy: -299.155 Base-Backbone interact. energy: -1.559 local terms energy: -291.805574 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -88.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -978.487706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.487706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.487706 (E_RNA) where: Base-Base interactions energy: -684.149 where: short stacking energy: -302.373 Base-Backbone interact. energy: -1.031 local terms energy: -293.307265 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -90.185 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: 409 Temperature: 1.000000 Total energy: -894.328423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.328423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.328423 (E_RNA) where: Base-Base interactions energy: -617.000 where: short stacking energy: -267.036 Base-Backbone interact. energy: -4.432 local terms energy: -272.895976 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -900.590606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.590606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.590606 (E_RNA) where: Base-Base interactions energy: -637.169 where: short stacking energy: -279.609 Base-Backbone interact. energy: 1.102 local terms energy: -264.524369 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -68.955 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -868.309206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.309206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.309206 (E_RNA) where: Base-Base interactions energy: -618.021 where: short stacking energy: -249.994 Base-Backbone interact. energy: 0.158 local terms energy: -250.445776 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -64.087 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -810.865145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.865145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.865145 (E_RNA) where: Base-Base interactions energy: -580.902 where: short stacking energy: -239.378 Base-Backbone interact. energy: 1.157 local terms energy: -231.120426 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -61.839 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -799.492875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.492875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.492875 (E_RNA) where: Base-Base interactions energy: -567.761 where: short stacking energy: -224.715 Base-Backbone interact. energy: -0.230 local terms energy: -231.501884 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -62.307 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -718.422176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.422176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.422176 (E_RNA) where: Base-Base interactions energy: -488.816 where: short stacking energy: -210.763 Base-Backbone interact. energy: 0.121 local terms energy: -229.726636 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.084208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084208 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -162.137 Base-Backbone interact. energy: 0.262 local terms energy: -179.882752 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -537.019613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.019613 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.271 local terms energy: -173.345900 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.577 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -976.156866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.156866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.156866 (E_RNA) where: Base-Base interactions energy: -693.047 where: short stacking energy: -293.842 Base-Backbone interact. energy: -0.340 local terms energy: -282.769772 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -960.637879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.637879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.637879 (E_RNA) where: Base-Base interactions energy: -667.349 where: short stacking energy: -289.723 Base-Backbone interact. energy: -0.631 local terms energy: -292.658147 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -84.730 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -934.838241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.838241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.838241 (E_RNA) where: Base-Base interactions energy: -655.375 where: short stacking energy: -268.027 Base-Backbone interact. energy: -2.157 local terms energy: -277.306525 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -860.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.059580 (E_RNA) where: Base-Base interactions energy: -604.426 where: short stacking energy: -249.742 Base-Backbone interact. energy: -1.368 local terms energy: -254.266124 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -839.422603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.422603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.422603 (E_RNA) where: Base-Base interactions energy: -602.817 where: short stacking energy: -257.061 Base-Backbone interact. energy: -1.390 local terms energy: -235.215079 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -865.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.994467 (E_RNA) where: Base-Base interactions energy: -604.077 where: short stacking energy: -253.065 Base-Backbone interact. energy: -2.937 local terms energy: -258.980575 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -828.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.459708 (E_RNA) where: Base-Base interactions energy: -572.403 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.468 local terms energy: -255.589119 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -707.425120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.425120 (E_RNA) where: Base-Base interactions energy: -503.091 where: short stacking energy: -196.026 Base-Backbone interact. energy: 0.536 local terms energy: -204.870657 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -43.237 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -545.525845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525845 (E_RNA) where: Base-Base interactions energy: -341.428 where: short stacking energy: -163.782 Base-Backbone interact. energy: -1.829 local terms energy: -202.268916 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -31.576 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -555.024709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024709 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.943 local terms energy: -183.821477 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -973.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.759097 (E_RNA) where: Base-Base interactions energy: -679.750 where: short stacking energy: -280.677 Base-Backbone interact. energy: -1.263 local terms energy: -292.746020 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -973.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.293443 (E_RNA) where: Base-Base interactions energy: -673.952 where: short stacking energy: -288.498 Base-Backbone interact. energy: -0.263 local terms energy: -299.078872 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -930.972448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.972448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.972448 (E_RNA) where: Base-Base interactions energy: -666.351 where: short stacking energy: -281.491 Base-Backbone interact. energy: 3.694 local terms energy: -268.315268 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -76.259 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -861.324660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.324660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.324660 (E_RNA) where: Base-Base interactions energy: -614.910 where: short stacking energy: -247.490 Base-Backbone interact. energy: -2.830 local terms energy: -243.584950 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -62.573 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: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -871.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.150846 (E_RNA) where: Base-Base interactions energy: -603.411 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.735 local terms energy: -267.005023 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -69.994 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -850.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.433911 (E_RNA) where: Base-Base interactions energy: -588.992 where: short stacking energy: -252.793 Base-Backbone interact. energy: -1.036 local terms energy: -260.406191 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -790.782190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.782190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.782190 (E_RNA) where: Base-Base interactions energy: -570.117 where: short stacking energy: -232.947 Base-Backbone interact. energy: 1.794 local terms energy: -222.459377 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -692.793877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.793877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.793877 (E_RNA) where: Base-Base interactions energy: -469.913 where: short stacking energy: -189.322 Base-Backbone interact. energy: -0.883 local terms energy: -221.998163 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -533.610272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.610272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610272 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.533 local terms energy: -185.521298 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -27.825 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -518.436919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436919 (E_RNA) where: Base-Base interactions energy: -356.794 where: short stacking energy: -148.365 Base-Backbone interact. energy: 4.597 local terms energy: -166.240298 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -22.892 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -986.598922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.598922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.598922 (E_RNA) where: Base-Base interactions energy: -700.315 where: short stacking energy: -289.834 Base-Backbone interact. energy: 0.389 local terms energy: -286.672129 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -958.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.907758 (E_RNA) where: Base-Base interactions energy: -684.651 where: short stacking energy: -289.430 Base-Backbone interact. energy: -0.777 local terms energy: -273.479740 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -89.955 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -922.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.789435 (E_RNA) where: Base-Base interactions energy: -653.489 where: short stacking energy: -268.002 Base-Backbone interact. energy: -0.398 local terms energy: -268.902681 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -77.805 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -838.491323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.491323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.491323 (E_RNA) where: Base-Base interactions energy: -600.747 where: short stacking energy: -252.488 Base-Backbone interact. energy: -0.506 local terms energy: -237.238337 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -856.916506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.916506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.916506 (E_RNA) where: Base-Base interactions energy: -602.926 where: short stacking energy: -258.466 Base-Backbone interact. energy: -0.621 local terms energy: -253.369432 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -71.581 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -812.107108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.107108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.107108 (E_RNA) where: Base-Base interactions energy: -588.594 where: short stacking energy: -233.074 Base-Backbone interact. energy: -1.494 local terms energy: -222.019351 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -762.366030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.366030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.366030 (E_RNA) where: Base-Base interactions energy: -533.296 where: short stacking energy: -233.061 Base-Backbone interact. energy: 3.258 local terms energy: -232.327606 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -670.383748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.383748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.383748 (E_RNA) where: Base-Base interactions energy: -466.861 where: short stacking energy: -194.835 Base-Backbone interact. energy: -1.119 local terms energy: -202.403569 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -555.853853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853853 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -157.456 Base-Backbone interact. energy: -1.236 local terms energy: -172.819890 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -515.542028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542028 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -162.039 Base-Backbone interact. energy: -1.506 local terms energy: -170.173799 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -976.625614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.625614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.625614 (E_RNA) where: Base-Base interactions energy: -698.359 where: short stacking energy: -300.866 Base-Backbone interact. energy: -0.803 local terms energy: -277.464034 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -77.561 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -979.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.025049 (E_RNA) where: Base-Base interactions energy: -691.768 where: short stacking energy: -306.020 Base-Backbone interact. energy: -0.181 local terms energy: -287.076381 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -93.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -916.433289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.433289 (E_RNA) where: Base-Base interactions energy: -658.579 where: short stacking energy: -274.431 Base-Backbone interact. energy: -0.910 local terms energy: -256.943412 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -894.920213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.920213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.920213 (E_RNA) where: Base-Base interactions energy: -630.935 where: short stacking energy: -261.976 Base-Backbone interact. energy: -0.320 local terms energy: -263.665024 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -77.115 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -821.964237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.964237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.964237 (E_RNA) where: Base-Base interactions energy: -577.078 where: short stacking energy: -228.135 Base-Backbone interact. energy: -0.337 local terms energy: -244.549213 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -818.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.785166 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -243.107 Base-Backbone interact. energy: -2.702 local terms energy: -216.732033 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -792.339860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.339860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.339860 (E_RNA) where: Base-Base interactions energy: -550.415 where: short stacking energy: -220.464 Base-Backbone interact. energy: -0.453 local terms energy: -241.471266 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -65.615 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -721.292645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.292645 (E_RNA) where: Base-Base interactions energy: -508.418 where: short stacking energy: -208.460 Base-Backbone interact. energy: 0.690 local terms energy: -213.565218 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -560.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713456 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -174.392 Base-Backbone interact. energy: 0.028 local terms energy: -172.984907 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -541.606078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.606078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.606078 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -152.265 Base-Backbone interact. energy: -1.165 local terms energy: -195.650590 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -36.901 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -984.842913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.842913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.842913 (E_RNA) where: Base-Base interactions energy: -696.982 where: short stacking energy: -304.711 Base-Backbone interact. energy: -0.741 local terms energy: -287.119829 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -967.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.426009 (E_RNA) where: Base-Base interactions energy: -675.820 where: short stacking energy: -270.025 Base-Backbone interact. energy: -1.137 local terms energy: -290.468859 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -918.510486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.510486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.510486 (E_RNA) where: Base-Base interactions energy: -644.117 where: short stacking energy: -276.500 Base-Backbone interact. energy: 1.898 local terms energy: -276.290873 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -82.124 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -897.924515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.924515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.924515 (E_RNA) where: Base-Base interactions energy: -625.814 where: short stacking energy: -269.510 Base-Backbone interact. energy: -1.211 local terms energy: -270.899107 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -813.498036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.498036 (E_RNA) where: Base-Base interactions energy: -579.992 where: short stacking energy: -221.952 Base-Backbone interact. energy: 1.907 local terms energy: -235.413055 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -56.420 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -809.330557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.330557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.330557 (E_RNA) where: Base-Base interactions energy: -568.017 where: short stacking energy: -246.013 Base-Backbone interact. energy: -0.667 local terms energy: -240.646571 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -736.920111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.920111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.920111 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -206.863 Base-Backbone interact. energy: -0.159 local terms energy: -234.223422 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -56.399 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: 414 Temperature: 1.250000 Total energy: -745.490120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.490120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.490120 (E_RNA) where: Base-Base interactions energy: -511.889 where: short stacking energy: -205.304 Base-Backbone interact. energy: -0.857 local terms energy: -232.744017 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -578.976530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976530 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -167.529 Base-Backbone interact. energy: -1.108 local terms energy: -195.068096 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -533.627005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.627005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627005 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.231 local terms energy: -187.440860 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -995.692506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.692506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.692506 (E_RNA) where: Base-Base interactions energy: -697.625 where: short stacking energy: -307.614 Base-Backbone interact. energy: -1.066 local terms energy: -297.001576 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -928.036171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.036171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.036171 (E_RNA) where: Base-Base interactions energy: -644.275 where: short stacking energy: -279.193 Base-Backbone interact. energy: -0.010 local terms energy: -283.751062 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -80.538 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: 415 Temperature: 1.000000 Total energy: -956.897294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.897294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.897294 (E_RNA) where: Base-Base interactions energy: -675.377 where: short stacking energy: -283.817 Base-Backbone interact. energy: -2.484 local terms energy: -279.036683 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -79.082 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -903.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.149311 (E_RNA) where: Base-Base interactions energy: -640.006 where: short stacking energy: -260.016 Base-Backbone interact. energy: -0.067 local terms energy: -263.077194 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -841.035654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.035654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.035654 (E_RNA) where: Base-Base interactions energy: -599.827 where: short stacking energy: -245.429 Base-Backbone interact. energy: -2.144 local terms energy: -239.064083 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -60.923 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -824.698580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.698580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.698580 (E_RNA) where: Base-Base interactions energy: -601.025 where: short stacking energy: -247.040 Base-Backbone interact. energy: -0.744 local terms energy: -222.929010 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -61.278 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -710.348921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.348921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.348921 (E_RNA) where: Base-Base interactions energy: -492.116 where: short stacking energy: -207.139 Base-Backbone interact. energy: -0.979 local terms energy: -217.253739 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -703.189850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.189850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.189850 (E_RNA) where: Base-Base interactions energy: -478.179 where: short stacking energy: -191.925 Base-Backbone interact. energy: -0.643 local terms energy: -224.367105 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -614.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.720916 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -208.709 Base-Backbone interact. energy: 2.246 local terms energy: -197.988910 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -542.966805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966805 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -161.519 Base-Backbone interact. energy: 0.519 local terms energy: -190.711152 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -978.025548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.025548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.025548 (E_RNA) where: Base-Base interactions energy: -687.918 where: short stacking energy: -305.040 Base-Backbone interact. energy: -0.179 local terms energy: -289.927996 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -89.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -915.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.720948 (E_RNA) where: Base-Base interactions energy: -633.917 where: short stacking energy: -279.925 Base-Backbone interact. energy: -1.638 local terms energy: -280.165762 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -82.481 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -953.072263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.072263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.072263 (E_RNA) where: Base-Base interactions energy: -679.035 where: short stacking energy: -281.321 Base-Backbone interact. energy: -0.590 local terms energy: -273.446950 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -879.767355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.767355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.767355 (E_RNA) where: Base-Base interactions energy: -631.967 where: short stacking energy: -259.855 Base-Backbone interact. energy: 0.210 local terms energy: -248.009546 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -838.309662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.309662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.309662 (E_RNA) where: Base-Base interactions energy: -610.267 where: short stacking energy: -246.813 Base-Backbone interact. energy: -0.550 local terms energy: -227.492504 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -815.106332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.106332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.106332 (E_RNA) where: Base-Base interactions energy: -590.400 where: short stacking energy: -237.030 Base-Backbone interact. energy: -0.984 local terms energy: -223.723018 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -709.210092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.210092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.210092 (E_RNA) where: Base-Base interactions energy: -499.885 where: short stacking energy: -214.182 Base-Backbone interact. energy: -2.752 local terms energy: -206.573281 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -703.922986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.922986 (E_RNA) where: Base-Base interactions energy: -503.140 where: short stacking energy: -232.100 Base-Backbone interact. energy: -1.794 local terms energy: -198.989616 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -573.915049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915049 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -165.479 Base-Backbone interact. energy: -1.714 local terms energy: -193.456098 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -582.007731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007731 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.459 local terms energy: -204.270693 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -998.479736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.479736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.479736 (E_RNA) where: Base-Base interactions energy: -702.218 where: short stacking energy: -311.781 Base-Backbone interact. energy: -0.999 local terms energy: -295.262923 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -89.908 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -967.302269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.302269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.302269 (E_RNA) where: Base-Base interactions energy: -666.113 where: short stacking energy: -289.830 Base-Backbone interact. energy: -0.129 local terms energy: -301.060100 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -88.343 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -898.618291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.618291 (E_RNA) where: Base-Base interactions energy: -618.262 where: short stacking energy: -268.655 Base-Backbone interact. energy: -0.368 local terms energy: -279.987973 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -881.171091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.171091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.171091 (E_RNA) where: Base-Base interactions energy: -629.570 where: short stacking energy: -270.058 Base-Backbone interact. energy: -0.254 local terms energy: -251.346993 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -70.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -846.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.472384 (E_RNA) where: Base-Base interactions energy: -611.878 where: short stacking energy: -248.482 Base-Backbone interact. energy: -2.340 local terms energy: -232.254977 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -820.429872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.429872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.429872 (E_RNA) where: Base-Base interactions energy: -575.705 where: short stacking energy: -257.201 Base-Backbone interact. energy: -1.298 local terms energy: -243.426546 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -63.151 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -727.143242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.143242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.143242 (E_RNA) where: Base-Base interactions energy: -516.498 where: short stacking energy: -225.398 Base-Backbone interact. energy: 1.519 local terms energy: -212.164642 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.827 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -711.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.602138 (E_RNA) where: Base-Base interactions energy: -494.406 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.115 local terms energy: -217.080880 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -571.685850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685850 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -177.462 Base-Backbone interact. energy: 0.519 local terms energy: -197.853689 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -40.990 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -586.063038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063038 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -169.552 Base-Backbone interact. energy: 3.036 local terms energy: -172.106407 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -974.316760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.316760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.316760 (E_RNA) where: Base-Base interactions energy: -686.350 where: short stacking energy: -300.227 Base-Backbone interact. energy: -1.543 local terms energy: -286.423575 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -977.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.495208 (E_RNA) where: Base-Base interactions energy: -697.011 where: short stacking energy: -302.220 Base-Backbone interact. energy: -0.506 local terms energy: -279.977850 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -86.375 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: 418 Temperature: 1.000000 Total energy: -912.198438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.198438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.198438 (E_RNA) where: Base-Base interactions energy: -642.376 where: short stacking energy: -271.276 Base-Backbone interact. energy: -0.628 local terms energy: -269.194011 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -866.412782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.412782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.412782 (E_RNA) where: Base-Base interactions energy: -611.988 where: short stacking energy: -259.752 Base-Backbone interact. energy: -0.899 local terms energy: -253.525095 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -839.344158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.344158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.344158 (E_RNA) where: Base-Base interactions energy: -611.557 where: short stacking energy: -247.650 Base-Backbone interact. energy: -1.572 local terms energy: -226.214798 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -822.767495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.767495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.767495 (E_RNA) where: Base-Base interactions energy: -607.359 where: short stacking energy: -246.927 Base-Backbone interact. energy: -1.372 local terms energy: -214.037134 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -720.362995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.362995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.362995 (E_RNA) where: Base-Base interactions energy: -497.205 where: short stacking energy: -210.268 Base-Backbone interact. energy: -0.781 local terms energy: -222.377175 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -622.212809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.212809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.212809 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -193.391 Base-Backbone interact. energy: -0.629 local terms energy: -194.798393 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -577.225527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225527 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -168.882 Base-Backbone interact. energy: 0.796 local terms energy: -191.517978 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -29.828 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -555.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060422 (E_RNA) where: Base-Base interactions energy: -365.998 where: short stacking energy: -175.123 Base-Backbone interact. energy: 0.574 local terms energy: -189.636464 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -988.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.126250 (E_RNA) where: Base-Base interactions energy: -681.131 where: short stacking energy: -304.595 Base-Backbone interact. energy: -1.226 local terms energy: -305.769611 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -968.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.557957 (E_RNA) where: Base-Base interactions energy: -676.912 where: short stacking energy: -291.163 Base-Backbone interact. energy: -1.839 local terms energy: -289.807033 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -84.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -899.048072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.048072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.048072 (E_RNA) where: Base-Base interactions energy: -632.722 where: short stacking energy: -274.924 Base-Backbone interact. energy: -2.305 local terms energy: -264.020605 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -74.345 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -880.034365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.034365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.034365 (E_RNA) where: Base-Base interactions energy: -632.846 where: short stacking energy: -256.178 Base-Backbone interact. energy: -0.517 local terms energy: -246.670765 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -63.794 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -860.374141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.374141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.374141 (E_RNA) where: Base-Base interactions energy: -609.967 where: short stacking energy: -264.475 Base-Backbone interact. energy: -1.945 local terms energy: -248.461856 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -74.045 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -754.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.911191 (E_RNA) where: Base-Base interactions energy: -536.923 where: short stacking energy: -233.049 Base-Backbone interact. energy: -0.776 local terms energy: -217.211775 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -823.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.742052 (E_RNA) where: Base-Base interactions energy: -580.004 where: short stacking energy: -261.592 Base-Backbone interact. energy: -0.966 local terms energy: -242.771770 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -630.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.587704 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -201.002 Base-Backbone interact. energy: 1.163 local terms energy: -201.864142 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -588.837414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837414 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -185.348 Base-Backbone interact. energy: -0.492 local terms energy: -186.367510 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -540.595412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595412 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -158.506 Base-Backbone interact. energy: -1.370 local terms energy: -176.163006 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -977.323527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.323527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.323527 (E_RNA) where: Base-Base interactions energy: -688.764 where: short stacking energy: -296.016 Base-Backbone interact. energy: -1.344 local terms energy: -287.215342 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -87.323 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -966.629901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.629901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.629901 (E_RNA) where: Base-Base interactions energy: -679.145 where: short stacking energy: -296.347 Base-Backbone interact. energy: 0.051 local terms energy: -287.535862 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -85.489 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -899.426143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.426143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.426143 (E_RNA) where: Base-Base interactions energy: -631.912 where: short stacking energy: -258.644 Base-Backbone interact. energy: -0.165 local terms energy: -267.348940 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -62.192 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -889.881374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.881374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.881374 (E_RNA) where: Base-Base interactions energy: -621.487 where: short stacking energy: -262.717 Base-Backbone interact. energy: -0.808 local terms energy: -267.586218 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -876.839435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.839435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.839435 (E_RNA) where: Base-Base interactions energy: -613.590 where: short stacking energy: -264.225 Base-Backbone interact. energy: -2.793 local terms energy: -260.456659 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -741.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.129388 (E_RNA) where: Base-Base interactions energy: -508.553 where: short stacking energy: -232.327 Base-Backbone interact. energy: -1.070 local terms energy: -231.506042 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -786.776700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.776700 (E_RNA) where: Base-Base interactions energy: -555.698 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.975 local terms energy: -230.104079 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -677.786107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.786107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.786107 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -192.820 Base-Backbone interact. energy: 0.439 local terms energy: -215.199284 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -560.469436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469436 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -148.722 Base-Backbone interact. energy: 1.988 local terms energy: -191.224698 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -529.893479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893479 (E_RNA) where: Base-Base interactions energy: -345.138 where: short stacking energy: -160.631 Base-Backbone interact. energy: -2.686 local terms energy: -182.070068 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.373 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -975.496124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.496124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.496124 (E_RNA) where: Base-Base interactions energy: -692.713 where: short stacking energy: -301.047 Base-Backbone interact. energy: -0.900 local terms energy: -281.883570 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -88.034 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -959.976893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.976893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.976893 (E_RNA) where: Base-Base interactions energy: -684.020 where: short stacking energy: -295.136 Base-Backbone interact. energy: -0.146 local terms energy: -275.811254 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -903.382161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.382161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.382161 (E_RNA) where: Base-Base interactions energy: -639.701 where: short stacking energy: -277.714 Base-Backbone interact. energy: -0.723 local terms energy: -262.958333 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -883.482533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.482533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.482533 (E_RNA) where: Base-Base interactions energy: -620.203 where: short stacking energy: -269.537 Base-Backbone interact. energy: 1.944 local terms energy: -265.223054 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -845.374796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.374796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.374796 (E_RNA) where: Base-Base interactions energy: -593.280 where: short stacking energy: -241.426 Base-Backbone interact. energy: 0.806 local terms energy: -252.900641 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -795.050569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.050569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.050569 (E_RNA) where: Base-Base interactions energy: -558.186 where: short stacking energy: -237.290 Base-Backbone interact. energy: 1.486 local terms energy: -238.351020 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -685.959001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.959001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.959001 (E_RNA) where: Base-Base interactions energy: -462.231 where: short stacking energy: -195.077 Base-Backbone interact. energy: -1.453 local terms energy: -222.275020 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -42.992 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -577.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900011 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.392 local terms energy: -203.519238 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -633.328436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.328436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.328436 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -208.630 Base-Backbone interact. energy: 0.399 local terms energy: -192.330960 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -542.676363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676363 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -152.019 Base-Backbone interact. energy: -1.074 local terms energy: -211.113146 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -981.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.415559 (E_RNA) where: Base-Base interactions energy: -692.341 where: short stacking energy: -288.433 Base-Backbone interact. energy: -1.956 local terms energy: -287.118372 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -88.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -958.952480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.952480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.952480 (E_RNA) where: Base-Base interactions energy: -680.266 where: short stacking energy: -290.700 Base-Backbone interact. energy: -0.490 local terms energy: -278.196551 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -84.301 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: 422 Temperature: 1.000000 Total energy: -900.373907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.373907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.373907 (E_RNA) where: Base-Base interactions energy: -645.804 where: short stacking energy: -271.387 Base-Backbone interact. energy: 1.665 local terms energy: -256.235161 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -68.862 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -887.021253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.021253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.021253 (E_RNA) where: Base-Base interactions energy: -623.740 where: short stacking energy: -258.886 Base-Backbone interact. energy: -0.381 local terms energy: -262.900644 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -866.630158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.630158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.630158 (E_RNA) where: Base-Base interactions energy: -615.988 where: short stacking energy: -263.869 Base-Backbone interact. energy: 0.369 local terms energy: -251.010519 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -830.865739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.865739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.865739 (E_RNA) where: Base-Base interactions energy: -582.675 where: short stacking energy: -233.647 Base-Backbone interact. energy: -0.585 local terms energy: -247.605310 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -673.871799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.871799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.871799 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -199.148 Base-Backbone interact. energy: -0.553 local terms energy: -221.972044 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -46.709 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: 422 Temperature: 1.250000 Total energy: -642.373569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.373569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373569 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -179.461 Base-Backbone interact. energy: 0.547 local terms energy: -191.447432 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -624.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090158 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -183.034 Base-Backbone interact. energy: 0.855 local terms energy: -204.814027 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -547.263410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.263410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.263410 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.615 local terms energy: -175.494268 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -29.312 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -986.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.224230 (E_RNA) where: Base-Base interactions energy: -699.833 where: short stacking energy: -301.035 Base-Backbone interact. energy: -0.563 local terms energy: -285.828323 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -84.659 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -967.294812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.294812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.294812 (E_RNA) where: Base-Base interactions energy: -685.924 where: short stacking energy: -291.076 Base-Backbone interact. energy: -1.477 local terms energy: -279.894126 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -908.477301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.477301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.477301 (E_RNA) where: Base-Base interactions energy: -658.835 where: short stacking energy: -279.611 Base-Backbone interact. energy: -1.403 local terms energy: -248.239376 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -69.497 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -886.526512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.526512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.526512 (E_RNA) where: Base-Base interactions energy: -627.868 where: short stacking energy: -251.935 Base-Backbone interact. energy: -0.657 local terms energy: -258.001263 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -72.735 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -898.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.909656 (E_RNA) where: Base-Base interactions energy: -647.855 where: short stacking energy: -270.157 Base-Backbone interact. energy: -0.122 local terms energy: -250.932842 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -819.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.151395 (E_RNA) where: Base-Base interactions energy: -585.602 where: short stacking energy: -241.811 Base-Backbone interact. energy: -1.454 local terms energy: -232.095421 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -717.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.813183 (E_RNA) where: Base-Base interactions energy: -487.127 where: short stacking energy: -220.985 Base-Backbone interact. energy: 0.127 local terms energy: -230.813097 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -57.519 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -659.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.148994 (E_RNA) where: Base-Base interactions energy: -455.223 where: short stacking energy: -208.271 Base-Backbone interact. energy: -1.110 local terms energy: -202.815911 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -649.728271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.728271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.728271 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.617 local terms energy: -208.018219 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -548.837090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837090 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -178.153 Base-Backbone interact. energy: 1.903 local terms energy: -184.538824 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1000.560743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.560743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.560743 (E_RNA) where: Base-Base interactions energy: -710.480 where: short stacking energy: -316.729 Base-Backbone interact. energy: -1.331 local terms energy: -288.749021 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -968.650269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.650269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.650269 (E_RNA) where: Base-Base interactions energy: -680.674 where: short stacking energy: -290.790 Base-Backbone interact. energy: -0.641 local terms energy: -287.335366 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -916.212854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.212854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.212854 (E_RNA) where: Base-Base interactions energy: -643.061 where: short stacking energy: -271.797 Base-Backbone interact. energy: 0.474 local terms energy: -273.625538 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -886.271980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.271980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.271980 (E_RNA) where: Base-Base interactions energy: -626.251 where: short stacking energy: -254.740 Base-Backbone interact. energy: -0.695 local terms energy: -259.326279 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -908.611047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.611047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.611047 (E_RNA) where: Base-Base interactions energy: -642.724 where: short stacking energy: -264.078 Base-Backbone interact. energy: -1.251 local terms energy: -264.636024 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -808.075523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.075523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.075523 (E_RNA) where: Base-Base interactions energy: -561.338 where: short stacking energy: -227.207 Base-Backbone interact. energy: -0.200 local terms energy: -246.537429 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -66.605 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -675.102477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.102477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.102477 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -192.908 Base-Backbone interact. energy: -0.966 local terms energy: -211.274438 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -713.514650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.514650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.514650 (E_RNA) where: Base-Base interactions energy: -499.522 where: short stacking energy: -223.130 Base-Backbone interact. energy: 0.592 local terms energy: -214.584380 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -668.240005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.240005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.240005 (E_RNA) where: Base-Base interactions energy: -462.847 where: short stacking energy: -206.943 Base-Backbone interact. energy: -1.077 local terms energy: -204.315172 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -549.636098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636098 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.342 local terms energy: -179.699059 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -26.087 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -997.792857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.792857 (E_RNA) where: Base-Base interactions energy: -717.114 where: short stacking energy: -308.719 Base-Backbone interact. energy: -0.458 local terms energy: -280.221064 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -83.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -960.024160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.024160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.024160 (E_RNA) where: Base-Base interactions energy: -681.716 where: short stacking energy: -284.992 Base-Backbone interact. energy: -1.012 local terms energy: -277.296201 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -924.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.311634 (E_RNA) where: Base-Base interactions energy: -646.150 where: short stacking energy: -264.804 Base-Backbone interact. energy: -1.650 local terms energy: -276.512025 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -76.793 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -929.888491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.888491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.888491 (E_RNA) where: Base-Base interactions energy: -658.130 where: short stacking energy: -272.604 Base-Backbone interact. energy: 0.748 local terms energy: -272.506079 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -64.621 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -77.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -853.897948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.897948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.897948 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -247.163 Base-Backbone interact. energy: -2.407 local terms energy: -249.732244 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -803.068858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.068858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.068858 (E_RNA) where: Base-Base interactions energy: -566.608 where: short stacking energy: -232.558 Base-Backbone interact. energy: -1.051 local terms energy: -235.409825 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -72.014 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -727.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.241812 (E_RNA) where: Base-Base interactions energy: -490.351 where: short stacking energy: -213.122 Base-Backbone interact. energy: -0.940 local terms energy: -235.951189 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -640.685848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.685848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.685848 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -179.790 Base-Backbone interact. energy: -2.030 local terms energy: -209.250208 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -41.061 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -614.688245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.688245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688245 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.744 local terms energy: -205.516451 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -538.077267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077267 (E_RNA) where: Base-Base interactions energy: -359.880 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.927 local terms energy: -177.270814 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -24.918 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -989.900991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.900991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.900991 (E_RNA) where: Base-Base interactions energy: -701.813 where: short stacking energy: -304.723 Base-Backbone interact. energy: -0.630 local terms energy: -287.458006 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -83.716 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -944.616721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.616721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.616721 (E_RNA) where: Base-Base interactions energy: -674.477 where: short stacking energy: -277.806 Base-Backbone interact. energy: -0.489 local terms energy: -269.650217 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -78.907 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -945.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.962836 (E_RNA) where: Base-Base interactions energy: -672.749 where: short stacking energy: -278.224 Base-Backbone interact. energy: -1.323 local terms energy: -271.890319 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -900.986578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.986578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.986578 (E_RNA) where: Base-Base interactions energy: -631.198 where: short stacking energy: -267.742 Base-Backbone interact. energy: -0.829 local terms energy: -268.959118 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -866.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.651149 (E_RNA) where: Base-Base interactions energy: -610.570 where: short stacking energy: -251.028 Base-Backbone interact. energy: -1.017 local terms energy: -255.063501 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -800.557945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.557945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.557945 (E_RNA) where: Base-Base interactions energy: -553.374 where: short stacking energy: -226.170 Base-Backbone interact. energy: -0.700 local terms energy: -246.484482 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -737.901041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.901041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.901041 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -218.617 Base-Backbone interact. energy: 0.071 local terms energy: -224.070774 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -58.432 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -637.356692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.356692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.356692 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.306 local terms energy: -199.446168 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -570.104042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104042 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -169.090 Base-Backbone interact. energy: 0.174 local terms energy: -188.779024 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -34.840 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -500.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345117 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -138.882 Base-Backbone interact. energy: -1.111 local terms energy: -187.951528 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -16.931 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1003.277709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.277709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.277709 (E_RNA) where: Base-Base interactions energy: -713.003 where: short stacking energy: -300.384 Base-Backbone interact. energy: -1.385 local terms energy: -288.889288 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -976.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.663844 (E_RNA) where: Base-Base interactions energy: -689.728 where: short stacking energy: -291.754 Base-Backbone interact. energy: -0.295 local terms energy: -286.640832 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -83.014 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -927.470298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.470298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.470298 (E_RNA) where: Base-Base interactions energy: -666.574 where: short stacking energy: -268.061 Base-Backbone interact. energy: -0.231 local terms energy: -260.665474 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -862.137612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.137612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.137612 (E_RNA) where: Base-Base interactions energy: -622.365 where: short stacking energy: -269.364 Base-Backbone interact. energy: 0.174 local terms energy: -239.946573 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -73.106 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: 427 Temperature: 1.100000 Total energy: -864.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.428093 (E_RNA) where: Base-Base interactions energy: -610.170 where: short stacking energy: -273.158 Base-Backbone interact. energy: -2.275 local terms energy: -251.982932 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -803.269812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.269812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.269812 (E_RNA) where: Base-Base interactions energy: -560.931 where: short stacking energy: -254.703 Base-Backbone interact. energy: 0.766 local terms energy: -243.105069 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -63.785 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: 427 Temperature: 1.200000 Total energy: -725.124572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.124572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124572 (E_RNA) where: Base-Base interactions energy: -517.372 where: short stacking energy: -219.089 Base-Backbone interact. energy: -0.286 local terms energy: -207.467377 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -648.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.245600 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -203.999 Base-Backbone interact. energy: -0.807 local terms energy: -215.339795 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -49.206 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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -597.340635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340635 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -159.383 Base-Backbone interact. energy: -1.372 local terms energy: -210.576790 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -457.741725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.741725 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -128.794 Base-Backbone interact. energy: -3.173 local terms energy: -173.002618 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -991.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.178157 (E_RNA) where: Base-Base interactions energy: -698.731 where: short stacking energy: -300.217 Base-Backbone interact. energy: 0.093 local terms energy: -292.539976 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -971.151589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.151589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.151589 (E_RNA) where: Base-Base interactions energy: -679.310 where: short stacking energy: -290.748 Base-Backbone interact. energy: 2.216 local terms energy: -294.057856 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -82.523 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -948.228948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.228948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.228948 (E_RNA) where: Base-Base interactions energy: -668.443 where: short stacking energy: -269.880 Base-Backbone interact. energy: -2.184 local terms energy: -277.601637 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -875.019740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.019740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.019740 (E_RNA) where: Base-Base interactions energy: -617.144 where: short stacking energy: -270.852 Base-Backbone interact. energy: -0.944 local terms energy: -256.932369 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -856.402074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.402074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.402074 (E_RNA) where: Base-Base interactions energy: -613.784 where: short stacking energy: -263.120 Base-Backbone interact. energy: -0.304 local terms energy: -242.314059 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -790.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.189884 (E_RNA) where: Base-Base interactions energy: -553.948 where: short stacking energy: -229.059 Base-Backbone interact. energy: -1.161 local terms energy: -235.080990 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -735.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.370982 (E_RNA) where: Base-Base interactions energy: -493.452 where: short stacking energy: -216.933 Base-Backbone interact. energy: -1.344 local terms energy: -240.574866 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -640.445293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.445293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.445293 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -183.480 Base-Backbone interact. energy: -1.321 local terms energy: -221.100521 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -600.944806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944806 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -174.908 Base-Backbone interact. energy: -1.627 local terms energy: -204.031546 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -40.548 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -505.815958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815958 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -153.585 Base-Backbone interact. energy: -1.008 local terms energy: -148.980968 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -13.711 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -991.228540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.228540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.228540 (E_RNA) where: Base-Base interactions energy: -709.823 where: short stacking energy: -306.117 Base-Backbone interact. energy: -0.550 local terms energy: -280.856018 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -84.636 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -944.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.273851 (E_RNA) where: Base-Base interactions energy: -668.646 where: short stacking energy: -289.128 Base-Backbone interact. energy: -0.536 local terms energy: -275.092093 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -79.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -946.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.629755 (E_RNA) where: Base-Base interactions energy: -670.576 where: short stacking energy: -273.730 Base-Backbone interact. energy: -1.775 local terms energy: -274.279094 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -919.428090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.428090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.428090 (E_RNA) where: Base-Base interactions energy: -646.504 where: short stacking energy: -279.525 Base-Backbone interact. energy: -0.213 local terms energy: -272.711859 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -871.313108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.313108 (E_RNA) where: Base-Base interactions energy: -622.589 where: short stacking energy: -249.174 Base-Backbone interact. energy: -1.707 local terms energy: -247.017414 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -789.998977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.998977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.998977 (E_RNA) where: Base-Base interactions energy: -543.237 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.797 local terms energy: -245.964659 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -762.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.687121 (E_RNA) where: Base-Base interactions energy: -523.494 where: short stacking energy: -239.229 Base-Backbone interact. energy: -0.619 local terms energy: -238.574382 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -633.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575713 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -172.746 Base-Backbone interact. energy: 0.187 local terms energy: -221.379822 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -637.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969880 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -186.312 Base-Backbone interact. energy: 3.549 local terms energy: -206.755646 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -514.401483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401483 (E_RNA) where: Base-Base interactions energy: -326.800 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.701 local terms energy: -186.900339 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -997.766010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.766010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.766010 (E_RNA) where: Base-Base interactions energy: -701.093 where: short stacking energy: -305.412 Base-Backbone interact. energy: -0.813 local terms energy: -295.860732 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -966.173100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.173100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.173100 (E_RNA) where: Base-Base interactions energy: -681.487 where: short stacking energy: -290.951 Base-Backbone interact. energy: -0.377 local terms energy: -284.308926 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -80.866 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: 430 Temperature: 1.000000 Total energy: -933.387804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.387804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.387804 (E_RNA) where: Base-Base interactions energy: -659.208 where: short stacking energy: -271.308 Base-Backbone interact. energy: -0.555 local terms energy: -273.625370 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -73.345 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -889.286507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.286507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.286507 (E_RNA) where: Base-Base interactions energy: -636.884 where: short stacking energy: -275.792 Base-Backbone interact. energy: -0.160 local terms energy: -252.242471 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -78.622 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -859.816344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.816344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.816344 (E_RNA) where: Base-Base interactions energy: -616.183 where: short stacking energy: -250.145 Base-Backbone interact. energy: -1.558 local terms energy: -242.075693 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -801.359483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.359483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.359483 (E_RNA) where: Base-Base interactions energy: -546.896 where: short stacking energy: -226.257 Base-Backbone interact. energy: -0.793 local terms energy: -253.670346 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -755.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.462306 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -226.110 Base-Backbone interact. energy: 0.011 local terms energy: -236.446834 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -648.099557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.099557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.099557 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -180.687 Base-Backbone interact. energy: 0.235 local terms energy: -217.494259 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -605.344641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344641 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -184.667 Base-Backbone interact. energy: -1.022 local terms energy: -185.723519 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -36.068 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: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -482.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.376322 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -143.436 Base-Backbone interact. energy: 1.074 local terms energy: -154.377946 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -988.996392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.996392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.996392 (E_RNA) where: Base-Base interactions energy: -702.330 where: short stacking energy: -302.138 Base-Backbone interact. energy: -0.482 local terms energy: -286.184279 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -84.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -965.252410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.252410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.252410 (E_RNA) where: Base-Base interactions energy: -681.444 where: short stacking energy: -287.731 Base-Backbone interact. energy: -0.407 local terms energy: -283.400824 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -82.597 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -967.237751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.237751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.237751 (E_RNA) where: Base-Base interactions energy: -675.397 where: short stacking energy: -288.833 Base-Backbone interact. energy: -0.539 local terms energy: -291.301260 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -80.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -877.053206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.053206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.053206 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -256.760 Base-Backbone interact. energy: 1.895 local terms energy: -262.001865 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -843.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.506253 (E_RNA) where: Base-Base interactions energy: -594.229 where: short stacking energy: -235.376 Base-Backbone interact. energy: -1.834 local terms energy: -247.443284 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -744.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.579684 (E_RNA) where: Base-Base interactions energy: -523.359 where: short stacking energy: -225.574 Base-Backbone interact. energy: 0.630 local terms energy: -221.850366 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -52.564 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -826.791332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.791332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.791332 (E_RNA) where: Base-Base interactions energy: -586.681 where: short stacking energy: -254.969 Base-Backbone interact. energy: -1.069 local terms energy: -239.041286 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -635.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.207666 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -202.976 Base-Backbone interact. energy: -2.235 local terms energy: -197.786393 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -605.960529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960529 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.516 local terms energy: -206.571680 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -488.090267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.090267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.090267 (E_RNA) where: Base-Base interactions energy: -297.921 where: short stacking energy: -145.947 Base-Backbone interact. energy: -1.737 local terms energy: -188.432580 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -22.160 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -983.880786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.880786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.880786 (E_RNA) where: Base-Base interactions energy: -682.118 where: short stacking energy: -287.510 Base-Backbone interact. energy: -1.019 local terms energy: -300.744315 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -976.743949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.743949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.743949 (E_RNA) where: Base-Base interactions energy: -692.620 where: short stacking energy: -296.511 Base-Backbone interact. energy: -1.638 local terms energy: -282.485695 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -85.359 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -971.893289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.893289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.893289 (E_RNA) where: Base-Base interactions energy: -686.664 where: short stacking energy: -283.791 Base-Backbone interact. energy: -0.832 local terms energy: -284.397430 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -874.294896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.294896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.294896 (E_RNA) where: Base-Base interactions energy: -617.027 where: short stacking energy: -254.905 Base-Backbone interact. energy: -1.417 local terms energy: -255.850798 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -71.074 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: 432 Temperature: 1.100000 Total energy: -867.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.278523 (E_RNA) where: Base-Base interactions energy: -607.762 where: short stacking energy: -261.087 Base-Backbone interact. energy: -1.687 local terms energy: -257.829518 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -740.595297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.595297 (E_RNA) where: Base-Base interactions energy: -513.698 where: short stacking energy: -232.252 Base-Backbone interact. energy: 0.071 local terms energy: -226.968394 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -60.323 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -800.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.967864 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -226.629 Base-Backbone interact. energy: -0.581 local terms energy: -244.672788 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -647.921729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.921729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.921729 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -193.480 Base-Backbone interact. energy: 0.459 local terms energy: -213.326928 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -633.798147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.798147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.798147 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -185.048 Base-Backbone interact. energy: -1.574 local terms energy: -198.129505 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -41.210 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -507.420434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.420434 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -143.686 Base-Backbone interact. energy: 1.639 local terms energy: -194.648328 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -26.723 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -979.249576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.249576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.249576 (E_RNA) where: Base-Base interactions energy: -680.423 where: short stacking energy: -289.971 Base-Backbone interact. energy: -2.250 local terms energy: -296.577172 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -82.826 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -977.123989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.123989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.123989 (E_RNA) where: Base-Base interactions energy: -695.384 where: short stacking energy: -298.265 Base-Backbone interact. energy: -0.445 local terms energy: -281.294310 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -969.751685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.751685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.751685 (E_RNA) where: Base-Base interactions energy: -687.179 where: short stacking energy: -293.392 Base-Backbone interact. energy: -2.174 local terms energy: -280.398693 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -86.542 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -874.842275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.842275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.842275 (E_RNA) where: Base-Base interactions energy: -603.890 where: short stacking energy: -261.649 Base-Backbone interact. energy: -1.950 local terms energy: -269.002884 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -867.556651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.556651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.556651 (E_RNA) where: Base-Base interactions energy: -617.125 where: short stacking energy: -251.267 Base-Backbone interact. energy: -1.442 local terms energy: -248.989788 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -827.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.394709 (E_RNA) where: Base-Base interactions energy: -571.185 where: short stacking energy: -249.746 Base-Backbone interact. energy: -1.254 local terms energy: -254.955324 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -709.986371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.986371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.986371 (E_RNA) where: Base-Base interactions energy: -482.304 where: short stacking energy: -205.351 Base-Backbone interact. energy: -0.415 local terms energy: -227.267621 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -57.824 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -661.080786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.080786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.080786 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -210.891 Base-Backbone interact. energy: -0.631 local terms energy: -198.517285 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -606.669348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669348 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -182.723 Base-Backbone interact. energy: -0.304 local terms energy: -201.494762 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -524.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288851 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.909 local terms energy: -189.954587 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -977.937314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.937314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.937314 (E_RNA) where: Base-Base interactions energy: -690.703 where: short stacking energy: -291.509 Base-Backbone interact. energy: -0.996 local terms energy: -286.238409 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -82.363 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -980.097045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.097045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.097045 (E_RNA) where: Base-Base interactions energy: -694.524 where: short stacking energy: -293.732 Base-Backbone interact. energy: -0.340 local terms energy: -285.232894 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -967.045447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.045447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.045447 (E_RNA) where: Base-Base interactions energy: -684.528 where: short stacking energy: -295.642 Base-Backbone interact. energy: -0.549 local terms energy: -281.968419 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -888.719370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.719370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.719370 (E_RNA) where: Base-Base interactions energy: -636.171 where: short stacking energy: -280.144 Base-Backbone interact. energy: 1.363 local terms energy: -253.911662 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -78.599 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -845.471052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.471052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.471052 (E_RNA) where: Base-Base interactions energy: -599.242 where: short stacking energy: -230.897 Base-Backbone interact. energy: -1.489 local terms energy: -244.740486 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -842.884197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.884197 (E_RNA) where: Base-Base interactions energy: -606.926 where: short stacking energy: -243.726 Base-Backbone interact. energy: -1.190 local terms energy: -234.768676 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -57.602 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -689.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.471503 (E_RNA) where: Base-Base interactions energy: -477.430 where: short stacking energy: -202.759 Base-Backbone interact. energy: 0.691 local terms energy: -212.732674 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -667.841182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.841182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.841182 (E_RNA) where: Base-Base interactions energy: -467.079 where: short stacking energy: -211.312 Base-Backbone interact. energy: -0.329 local terms energy: -200.433050 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -623.484427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.484427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.484427 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -178.277 Base-Backbone interact. energy: 5.053 local terms energy: -196.731064 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -38.991 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: 434 Temperature: 1.350000 Total energy: -523.610940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610940 (E_RNA) where: Base-Base interactions energy: -331.565 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.485 local terms energy: -191.561010 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -33.215 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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -963.047682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.047682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.047682 (E_RNA) where: Base-Base interactions energy: -687.960 where: short stacking energy: -288.603 Base-Backbone interact. energy: 2.547 local terms energy: -277.634933 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -985.539422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.539422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.539422 (E_RNA) where: Base-Base interactions energy: -695.814 where: short stacking energy: -302.123 Base-Backbone interact. energy: -0.385 local terms energy: -289.340095 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -84.158 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -955.601394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.601394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.601394 (E_RNA) where: Base-Base interactions energy: -675.729 where: short stacking energy: -279.206 Base-Backbone interact. energy: -1.121 local terms energy: -278.751545 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -851.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.765500 (E_RNA) where: Base-Base interactions energy: -600.435 where: short stacking energy: -247.809 Base-Backbone interact. energy: -2.500 local terms energy: -248.830906 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -845.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.496677 (E_RNA) where: Base-Base interactions energy: -588.891 where: short stacking energy: -238.606 Base-Backbone interact. energy: -1.696 local terms energy: -254.910426 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -813.073717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.073717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.073717 (E_RNA) where: Base-Base interactions energy: -584.283 where: short stacking energy: -247.594 Base-Backbone interact. energy: -2.588 local terms energy: -226.202312 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -61.175 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -720.574632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.574632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.574632 (E_RNA) where: Base-Base interactions energy: -503.328 where: short stacking energy: -230.419 Base-Backbone interact. energy: -0.240 local terms energy: -217.006364 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -612.368094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.368094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368094 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.676 local terms energy: -215.090752 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -34.619 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -600.905713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905713 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -193.200 Base-Backbone interact. energy: -0.501 local terms energy: -190.279832 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -36.795 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -527.709094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709094 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.384 local terms energy: -173.365492 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -18.884 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -976.529971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.529971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.529971 (E_RNA) where: Base-Base interactions energy: -682.635 where: short stacking energy: -302.515 Base-Backbone interact. energy: -2.497 local terms energy: -291.397750 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -83.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -949.048552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.048552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.048552 (E_RNA) where: Base-Base interactions energy: -661.966 where: short stacking energy: -276.587 Base-Backbone interact. energy: -1.421 local terms energy: -285.661462 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -948.509670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.509670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.509670 (E_RNA) where: Base-Base interactions energy: -685.774 where: short stacking energy: -285.707 Base-Backbone interact. energy: -1.479 local terms energy: -261.256914 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -862.655338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.655338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.655338 (E_RNA) where: Base-Base interactions energy: -607.273 where: short stacking energy: -259.503 Base-Backbone interact. energy: -0.578 local terms energy: -254.804592 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -70.550 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: 436 Temperature: 1.100000 Total energy: -869.295822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.295822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.295822 (E_RNA) where: Base-Base interactions energy: -599.118 where: short stacking energy: -260.169 Base-Backbone interact. energy: -2.063 local terms energy: -268.114822 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -805.108376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.108376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.108376 (E_RNA) where: Base-Base interactions energy: -558.085 where: short stacking energy: -240.155 Base-Backbone interact. energy: -1.356 local terms energy: -245.667975 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -754.032097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.032097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.032097 (E_RNA) where: Base-Base interactions energy: -522.047 where: short stacking energy: -225.970 Base-Backbone interact. energy: -0.722 local terms energy: -231.263333 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -644.813481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.813481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.813481 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -216.374 Base-Backbone interact. energy: -0.157 local terms energy: -202.939386 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -644.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.216894 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -193.894 Base-Backbone interact. energy: -1.858 local terms energy: -197.392827 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -53.923 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -545.869153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869153 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -180.355 Base-Backbone interact. energy: 2.643 local terms energy: -182.202620 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -37.833 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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -984.473934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.473934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.473934 (E_RNA) where: Base-Base interactions energy: -697.552 where: short stacking energy: -307.289 Base-Backbone interact. energy: -1.096 local terms energy: -285.826506 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -945.543019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.543019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.543019 (E_RNA) where: Base-Base interactions energy: -677.935 where: short stacking energy: -289.610 Base-Backbone interact. energy: -0.809 local terms energy: -266.798578 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -76.585 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -956.491262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.491262 (E_RNA) where: Base-Base interactions energy: -688.273 where: short stacking energy: -273.467 Base-Backbone interact. energy: -0.577 local terms energy: -267.641527 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -878.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.091422 (E_RNA) where: Base-Base interactions energy: -614.275 where: short stacking energy: -265.182 Base-Backbone interact. energy: -1.421 local terms energy: -262.395901 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -69.960 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -843.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.514594 (E_RNA) where: Base-Base interactions energy: -594.360 where: short stacking energy: -240.672 Base-Backbone interact. energy: -1.093 local terms energy: -248.061730 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -738.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.019114 (E_RNA) where: Base-Base interactions energy: -499.245 where: short stacking energy: -221.855 Base-Backbone interact. energy: 1.161 local terms energy: -239.935000 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -778.131600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.131600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.131600 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -237.540 Base-Backbone interact. energy: 0.446 local terms energy: -224.895658 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -62.236 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -674.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.249361 (E_RNA) where: Base-Base interactions energy: -447.489 where: short stacking energy: -202.659 Base-Backbone interact. energy: -0.822 local terms energy: -225.938467 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -607.186180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186180 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -189.778 Base-Backbone interact. energy: -1.393 local terms energy: -193.985320 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -39.963 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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -565.196502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196502 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.425 local terms energy: -196.248237 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -25.077 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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -965.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.592878 (E_RNA) where: Base-Base interactions energy: -687.611 where: short stacking energy: -291.977 Base-Backbone interact. energy: -0.814 local terms energy: -277.168106 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -79.211 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -963.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.170080 (E_RNA) where: Base-Base interactions energy: -692.639 where: short stacking energy: -300.009 Base-Backbone interact. energy: -0.027 local terms energy: -270.504105 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -960.742315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.742315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.742315 (E_RNA) where: Base-Base interactions energy: -673.889 where: short stacking energy: -283.996 Base-Backbone interact. energy: -0.671 local terms energy: -286.182475 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -84.504 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -865.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.405391 (E_RNA) where: Base-Base interactions energy: -612.282 where: short stacking energy: -251.694 Base-Backbone interact. energy: -0.203 local terms energy: -252.920339 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -851.334538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.334538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.334538 (E_RNA) where: Base-Base interactions energy: -594.338 where: short stacking energy: -266.655 Base-Backbone interact. energy: -0.559 local terms energy: -256.436969 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -730.090507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.090507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.090507 (E_RNA) where: Base-Base interactions energy: -496.492 where: short stacking energy: -216.845 Base-Backbone interact. energy: 1.867 local terms energy: -235.464984 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -784.946013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.946013 (E_RNA) where: Base-Base interactions energy: -538.282 where: short stacking energy: -227.568 Base-Backbone interact. energy: -1.287 local terms energy: -245.376607 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -60.025 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -671.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.317282 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -201.452 Base-Backbone interact. energy: -0.650 local terms energy: -214.465363 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -47.594 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -633.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.949729 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -196.300 Base-Backbone interact. energy: 0.849 local terms energy: -196.823438 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -542.294194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.294194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294194 (E_RNA) where: Base-Base interactions energy: -346.226 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.500 local terms energy: -195.567773 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -34.437 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -970.564182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.564182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.564182 (E_RNA) where: Base-Base interactions energy: -674.778 where: short stacking energy: -290.532 Base-Backbone interact. energy: -1.355 local terms energy: -294.431510 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -969.651787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.651787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.651787 (E_RNA) where: Base-Base interactions energy: -687.985 where: short stacking energy: -286.857 Base-Backbone interact. energy: -0.273 local terms energy: -281.392927 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -947.076813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.076813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.076813 (E_RNA) where: Base-Base interactions energy: -659.619 where: short stacking energy: -289.046 Base-Backbone interact. energy: -0.301 local terms energy: -287.157603 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -869.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.473114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.473114 (E_RNA) where: Base-Base interactions energy: -638.061 where: short stacking energy: -265.598 Base-Backbone interact. energy: -2.003 local terms energy: -229.409582 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -858.917609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.917609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.917609 (E_RNA) where: Base-Base interactions energy: -602.530 where: short stacking energy: -256.357 Base-Backbone interact. energy: -2.227 local terms energy: -254.160187 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -848.830231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.830231 (E_RNA) where: Base-Base interactions energy: -585.960 where: short stacking energy: -249.876 Base-Backbone interact. energy: -1.221 local terms energy: -261.649892 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -777.755209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.755209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.755209 (E_RNA) where: Base-Base interactions energy: -526.046 where: short stacking energy: -237.035 Base-Backbone interact. energy: -1.446 local terms energy: -250.263251 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -613.408066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.408066 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -178.884 Base-Backbone interact. energy: 1.545 local terms energy: -206.765216 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -34.836 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -604.032957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032957 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.749 local terms energy: -181.067630 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -34.055 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: 439 Temperature: 1.350000 Total energy: -490.984686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.984686 (E_RNA) where: Base-Base interactions energy: -315.887 where: short stacking energy: -146.171 Base-Backbone interact. energy: -1.234 local terms energy: -173.863582 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -969.065415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.065415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.065415 (E_RNA) where: Base-Base interactions energy: -684.910 where: short stacking energy: -299.698 Base-Backbone interact. energy: -0.613 local terms energy: -283.541935 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -79.212 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -966.082117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.082117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.082117 (E_RNA) where: Base-Base interactions energy: -687.322 where: short stacking energy: -287.136 Base-Backbone interact. energy: 1.858 local terms energy: -280.618114 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -942.326884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.326884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.326884 (E_RNA) where: Base-Base interactions energy: -672.969 where: short stacking energy: -286.101 Base-Backbone interact. energy: -0.335 local terms energy: -269.023310 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -884.341185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.341185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.341185 (E_RNA) where: Base-Base interactions energy: -638.829 where: short stacking energy: -267.937 Base-Backbone interact. energy: 1.806 local terms energy: -247.317985 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -875.711315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.711315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.711315 (E_RNA) where: Base-Base interactions energy: -617.024 where: short stacking energy: -272.089 Base-Backbone interact. energy: -1.625 local terms energy: -257.062294 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -810.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.674630 (E_RNA) where: Base-Base interactions energy: -575.834 where: short stacking energy: -237.040 Base-Backbone interact. energy: -1.106 local terms energy: -233.734647 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -719.974663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.974663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.974663 (E_RNA) where: Base-Base interactions energy: -488.608 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.025 local terms energy: -231.341043 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -620.673086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.673086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.673086 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.643 local terms energy: -215.949240 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -583.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977284 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -178.928 Base-Backbone interact. energy: -0.942 local terms energy: -173.245158 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -489.939587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939587 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.266 local terms energy: -178.431030 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -21.705 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -979.928283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.928283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.928283 (E_RNA) where: Base-Base interactions energy: -688.109 where: short stacking energy: -304.192 Base-Backbone interact. energy: -0.382 local terms energy: -291.437267 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -982.896264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.896264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.896264 (E_RNA) where: Base-Base interactions energy: -697.397 where: short stacking energy: -290.125 Base-Backbone interact. energy: -0.424 local terms energy: -285.074957 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -960.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.805410 (E_RNA) where: Base-Base interactions energy: -677.463 where: short stacking energy: -303.959 Base-Backbone interact. energy: -2.075 local terms energy: -281.267342 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -86.168 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: 441 Temperature: 1.050000 Total energy: -882.810099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.810099 (E_RNA) where: Base-Base interactions energy: -621.261 where: short stacking energy: -265.458 Base-Backbone interact. energy: -1.242 local terms energy: -260.307299 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -860.157311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.157311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.157311 (E_RNA) where: Base-Base interactions energy: -605.879 where: short stacking energy: -248.397 Base-Backbone interact. energy: -1.893 local terms energy: -252.385656 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -70.618 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -823.220008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.220008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.220008 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -242.534 Base-Backbone interact. energy: -2.789 local terms energy: -232.577748 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -773.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.057926 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -234.092 Base-Backbone interact. energy: 2.197 local terms energy: -236.977470 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -602.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995141 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -170.214 Base-Backbone interact. energy: -1.439 local terms energy: -183.117854 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -28.250 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: 441 Temperature: 1.300000 Total energy: -614.449552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.449552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.449552 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -176.488 Base-Backbone interact. energy: 0.672 local terms energy: -197.413616 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -25.470 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -514.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141107 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -166.447 Base-Backbone interact. energy: -1.294 local terms energy: -160.889919 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -29.769 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1002.916742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.916742 (E_RNA) where: Base-Base interactions energy: -708.169 where: short stacking energy: -286.826 Base-Backbone interact. energy: -0.661 local terms energy: -294.086483 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -973.509915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.509915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.509915 (E_RNA) where: Base-Base interactions energy: -686.158 where: short stacking energy: -293.534 Base-Backbone interact. energy: -0.752 local terms energy: -286.599633 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -87.259 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -935.736061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.736061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.736061 (E_RNA) where: Base-Base interactions energy: -653.956 where: short stacking energy: -284.363 Base-Backbone interact. energy: -0.122 local terms energy: -281.657224 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -87.084 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -877.696732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.696732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.696732 (E_RNA) where: Base-Base interactions energy: -623.259 where: short stacking energy: -249.378 Base-Backbone interact. energy: -1.478 local terms energy: -252.959823 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -835.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.153570 (E_RNA) where: Base-Base interactions energy: -594.278 where: short stacking energy: -231.570 Base-Backbone interact. energy: -0.310 local terms energy: -240.565085 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -795.135806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.135806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.135806 (E_RNA) where: Base-Base interactions energy: -564.117 where: short stacking energy: -248.149 Base-Backbone interact. energy: -0.589 local terms energy: -230.430087 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -734.656852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.656852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.656852 (E_RNA) where: Base-Base interactions energy: -515.992 where: short stacking energy: -224.170 Base-Backbone interact. energy: -1.092 local terms energy: -217.572171 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -652.021242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.021242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.021242 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -200.445 Base-Backbone interact. energy: -0.758 local terms energy: -221.732548 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -45.244 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -620.928154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.928154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.928154 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -176.109 Base-Backbone interact. energy: -1.339 local terms energy: -214.711204 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -46.299 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -516.365077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365077 (E_RNA) where: Base-Base interactions energy: -340.248 where: short stacking energy: -148.014 Base-Backbone interact. energy: -1.526 local terms energy: -174.590994 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1002.457581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.457581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.457581 (E_RNA) where: Base-Base interactions energy: -698.089 where: short stacking energy: -302.851 Base-Backbone interact. energy: 1.111 local terms energy: -305.480354 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -89.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -966.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.927707 (E_RNA) where: Base-Base interactions energy: -670.885 where: short stacking energy: -294.314 Base-Backbone interact. energy: 0.868 local terms energy: -296.910862 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -934.596508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.596508 (E_RNA) where: Base-Base interactions energy: -656.501 where: short stacking energy: -286.328 Base-Backbone interact. energy: -0.114 local terms energy: -277.981853 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -871.101663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.101663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.101663 (E_RNA) where: Base-Base interactions energy: -618.011 where: short stacking energy: -235.544 Base-Backbone interact. energy: -2.019 local terms energy: -251.071964 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -68.306 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -849.379019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.379019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.379019 (E_RNA) where: Base-Base interactions energy: -604.662 where: short stacking energy: -243.518 Base-Backbone interact. energy: -2.088 local terms energy: -242.628790 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -794.880927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.880927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.880927 (E_RNA) where: Base-Base interactions energy: -546.326 where: short stacking energy: -245.993 Base-Backbone interact. energy: -0.503 local terms energy: -248.052570 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -730.040265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.040265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.040265 (E_RNA) where: Base-Base interactions energy: -496.317 where: short stacking energy: -211.606 Base-Backbone interact. energy: -0.050 local terms energy: -233.672905 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -641.081114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.081114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.081114 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -195.723 Base-Backbone interact. energy: -0.842 local terms energy: -215.669595 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -603.303830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303830 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -176.460 Base-Backbone interact. energy: 3.906 local terms energy: -195.537139 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -506.019478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019478 (E_RNA) where: Base-Base interactions energy: -329.884 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.212 local terms energy: -175.923916 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -24.511 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1008.107872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.107872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.107872 (E_RNA) where: Base-Base interactions energy: -715.201 where: short stacking energy: -286.746 Base-Backbone interact. energy: -0.029 local terms energy: -292.878317 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -953.523707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.523707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.523707 (E_RNA) where: Base-Base interactions energy: -668.035 where: short stacking energy: -291.286 Base-Backbone interact. energy: -0.945 local terms energy: -284.543759 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -935.143320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.143320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.143320 (E_RNA) where: Base-Base interactions energy: -670.010 where: short stacking energy: -289.880 Base-Backbone interact. energy: -0.111 local terms energy: -265.022482 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -876.173366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.173366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.173366 (E_RNA) where: Base-Base interactions energy: -629.260 where: short stacking energy: -253.623 Base-Backbone interact. energy: -1.401 local terms energy: -245.511480 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -840.253277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.253277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.253277 (E_RNA) where: Base-Base interactions energy: -616.047 where: short stacking energy: -245.265 Base-Backbone interact. energy: -0.357 local terms energy: -223.849409 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -786.723307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.723307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.723307 (E_RNA) where: Base-Base interactions energy: -546.721 where: short stacking energy: -229.098 Base-Backbone interact. energy: -0.626 local terms energy: -239.376012 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -728.644078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.644078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.644078 (E_RNA) where: Base-Base interactions energy: -496.680 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.213 local terms energy: -231.750950 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -615.831527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.831527 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -183.585 Base-Backbone interact. energy: 1.984 local terms energy: -190.270406 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -619.728785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.728785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.728785 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -181.969 Base-Backbone interact. energy: 1.596 local terms energy: -213.223223 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -534.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339191 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -145.042 Base-Backbone interact. energy: 4.011 local terms energy: -191.092869 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -32.714 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1001.314648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.314648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.314648 (E_RNA) where: Base-Base interactions energy: -718.003 where: short stacking energy: -301.484 Base-Backbone interact. energy: -0.609 local terms energy: -282.702563 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -85.584 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -964.999544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.999544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.999544 (E_RNA) where: Base-Base interactions energy: -683.902 where: short stacking energy: -303.252 Base-Backbone interact. energy: -0.076 local terms energy: -281.022050 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -934.951324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.951324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.951324 (E_RNA) where: Base-Base interactions energy: -653.841 where: short stacking energy: -279.722 Base-Backbone interact. energy: -2.292 local terms energy: -278.817949 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -87.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -884.381090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.381090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.381090 (E_RNA) where: Base-Base interactions energy: -617.429 where: short stacking energy: -274.921 Base-Backbone interact. energy: -1.754 local terms energy: -265.198225 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -841.374368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.374368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.374368 (E_RNA) where: Base-Base interactions energy: -595.831 where: short stacking energy: -240.996 Base-Backbone interact. energy: -1.794 local terms energy: -243.748827 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -810.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.678633 (E_RNA) where: Base-Base interactions energy: -567.593 where: short stacking energy: -240.009 Base-Backbone interact. energy: -1.848 local terms energy: -241.237367 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -742.055480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.055480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.055480 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -217.382 Base-Backbone interact. energy: 0.519 local terms energy: -239.706838 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -656.053648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.053648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.053648 (E_RNA) where: Base-Base interactions energy: -448.626 where: short stacking energy: -205.526 Base-Backbone interact. energy: 1.203 local terms energy: -208.631193 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -55.605 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -627.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.400489 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -181.273 Base-Backbone interact. energy: -0.813 local terms energy: -197.151609 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -41.747 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -508.277968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.277968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.277968 (E_RNA) where: Base-Base interactions energy: -335.820 where: short stacking energy: -143.153 Base-Backbone interact. energy: 0.098 local terms energy: -172.556399 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1006.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.594209 (E_RNA) where: Base-Base interactions energy: -716.526 where: short stacking energy: -306.368 Base-Backbone interact. energy: -1.585 local terms energy: -288.482836 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -975.601552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.601552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.601552 (E_RNA) where: Base-Base interactions energy: -677.757 where: short stacking energy: -297.827 Base-Backbone interact. energy: -1.064 local terms energy: -296.780375 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -87.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -932.267103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.267103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.267103 (E_RNA) where: Base-Base interactions energy: -654.095 where: short stacking energy: -286.488 Base-Backbone interact. energy: -0.756 local terms energy: -277.416051 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -81.770 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -883.415535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.415535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.415535 (E_RNA) where: Base-Base interactions energy: -630.680 where: short stacking energy: -275.921 Base-Backbone interact. energy: -1.196 local terms energy: -251.539570 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -71.799 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -834.773050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.773050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.773050 (E_RNA) where: Base-Base interactions energy: -596.229 where: short stacking energy: -261.955 Base-Backbone interact. energy: 0.216 local terms energy: -238.759208 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -66.097 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: 446 Temperature: 1.150000 Total energy: -809.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.861210 (E_RNA) where: Base-Base interactions energy: -560.177 where: short stacking energy: -247.779 Base-Backbone interact. energy: -2.648 local terms energy: -247.036459 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -67.812 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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -765.022868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.022868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.022868 (E_RNA) where: Base-Base interactions energy: -527.322 where: short stacking energy: -232.676 Base-Backbone interact. energy: -0.037 local terms energy: -237.663817 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -650.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.397474 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.416 local terms energy: -208.160237 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -654.103892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.103892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.103892 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -195.340 Base-Backbone interact. energy: 1.193 local terms energy: -223.769861 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -47.185 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -503.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015485 (E_RNA) where: Base-Base interactions energy: -319.660 where: short stacking energy: -147.397 Base-Backbone interact. energy: 1.092 local terms energy: -184.447782 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1006.633210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.633210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.633210 (E_RNA) where: Base-Base interactions energy: -706.229 where: short stacking energy: -303.110 Base-Backbone interact. energy: -1.169 local terms energy: -299.235497 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -952.374349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.374349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.374349 (E_RNA) where: Base-Base interactions energy: -666.912 where: short stacking energy: -280.421 Base-Backbone interact. energy: 0.079 local terms energy: -285.541974 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -79.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -936.220301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.220301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.220301 (E_RNA) where: Base-Base interactions energy: -658.644 where: short stacking energy: -291.745 Base-Backbone interact. energy: -0.630 local terms energy: -276.946541 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -873.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.824499 (E_RNA) where: Base-Base interactions energy: -608.106 where: short stacking energy: -259.486 Base-Backbone interact. energy: -2.187 local terms energy: -263.531090 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -843.526527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.526527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.526527 (E_RNA) where: Base-Base interactions energy: -598.369 where: short stacking energy: -244.360 Base-Backbone interact. energy: 0.887 local terms energy: -246.044206 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -64.862 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -792.097283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.097283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.097283 (E_RNA) where: Base-Base interactions energy: -563.613 where: short stacking energy: -248.634 Base-Backbone interact. energy: -1.159 local terms energy: -227.325417 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -761.770509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.770509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.770509 (E_RNA) where: Base-Base interactions energy: -525.584 where: short stacking energy: -237.190 Base-Backbone interact. energy: -0.784 local terms energy: -235.402538 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -636.446366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.446366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.446366 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -185.972 Base-Backbone interact. energy: 0.094 local terms energy: -200.350718 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -617.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109706 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -166.986 Base-Backbone interact. energy: -2.072 local terms energy: -195.372354 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -43.683 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -524.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544246 (E_RNA) where: Base-Base interactions energy: -342.241 where: short stacking energy: -162.892 Base-Backbone interact. energy: 0.800 local terms energy: -183.102759 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -999.742576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.742576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.742576 (E_RNA) where: Base-Base interactions energy: -713.416 where: short stacking energy: -288.350 Base-Backbone interact. energy: 0.584 local terms energy: -286.910559 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -79.382 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -954.346765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.346765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.346765 (E_RNA) where: Base-Base interactions energy: -671.561 where: short stacking energy: -277.375 Base-Backbone interact. energy: -1.877 local terms energy: -280.909016 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -86.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -933.392438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.392438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.392438 (E_RNA) where: Base-Base interactions energy: -656.267 where: short stacking energy: -284.658 Base-Backbone interact. energy: -0.330 local terms energy: -276.796030 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -76.273 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -890.790567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.790567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.790567 (E_RNA) where: Base-Base interactions energy: -617.284 where: short stacking energy: -254.423 Base-Backbone interact. energy: 0.399 local terms energy: -273.905771 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -857.410897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.410897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.410897 (E_RNA) where: Base-Base interactions energy: -606.548 where: short stacking energy: -249.318 Base-Backbone interact. energy: -3.078 local terms energy: -247.785106 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -62.724 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -781.672290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.672290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.672290 (E_RNA) where: Base-Base interactions energy: -535.114 where: short stacking energy: -233.865 Base-Backbone interact. energy: -1.246 local terms energy: -245.312784 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -61.709 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -733.684002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.684002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.684002 (E_RNA) where: Base-Base interactions energy: -513.419 where: short stacking energy: -226.365 Base-Backbone interact. energy: -0.079 local terms energy: -220.185632 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -59.030 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -629.781108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.781108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.781108 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -185.944 Base-Backbone interact. energy: 0.853 local terms energy: -198.027326 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -37.924 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -652.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194663 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -180.660 Base-Backbone interact. energy: -0.261 local terms energy: -208.749688 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -537.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424068 (E_RNA) where: Base-Base interactions energy: -351.607 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.620 local terms energy: -185.197498 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -977.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.409190 (E_RNA) where: Base-Base interactions energy: -686.286 where: short stacking energy: -289.401 Base-Backbone interact. energy: 1.557 local terms energy: -292.679962 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -80.359 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -976.090680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.090680 (E_RNA) where: Base-Base interactions energy: -685.249 where: short stacking energy: -299.727 Base-Backbone interact. energy: -0.361 local terms energy: -290.480650 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -936.091637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.091637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.091637 (E_RNA) where: Base-Base interactions energy: -666.271 where: short stacking energy: -280.635 Base-Backbone interact. energy: -0.318 local terms energy: -269.502231 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -885.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.487258 (E_RNA) where: Base-Base interactions energy: -627.716 where: short stacking energy: -269.809 Base-Backbone interact. energy: -2.153 local terms energy: -255.617758 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -72.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -853.844162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.844162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.844162 (E_RNA) where: Base-Base interactions energy: -610.087 where: short stacking energy: -269.203 Base-Backbone interact. energy: 2.548 local terms energy: -246.305681 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -792.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.903216 (E_RNA) where: Base-Base interactions energy: -546.228 where: short stacking energy: -232.742 Base-Backbone interact. energy: 0.174 local terms energy: -246.849412 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -735.672359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.672359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.672359 (E_RNA) where: Base-Base interactions energy: -507.591 where: short stacking energy: -210.570 Base-Backbone interact. energy: -0.451 local terms energy: -227.630398 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -698.252680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.252680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.252680 (E_RNA) where: Base-Base interactions energy: -480.803 where: short stacking energy: -211.249 Base-Backbone interact. energy: 1.241 local terms energy: -218.689928 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -605.984099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.984099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984099 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.531 local terms energy: -196.383441 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -530.332359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332359 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -157.350 Base-Backbone interact. energy: 0.837 local terms energy: -179.967482 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -987.781737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.781737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.781737 (E_RNA) where: Base-Base interactions energy: -701.458 where: short stacking energy: -297.156 Base-Backbone interact. energy: -0.653 local terms energy: -285.670247 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -968.985158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.985158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.985158 (E_RNA) where: Base-Base interactions energy: -674.420 where: short stacking energy: -296.285 Base-Backbone interact. energy: -0.789 local terms energy: -293.776214 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -896.428587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.428587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.428587 (E_RNA) where: Base-Base interactions energy: -647.183 where: short stacking energy: -273.092 Base-Backbone interact. energy: -1.990 local terms energy: -247.255531 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -919.913708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.913708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.913708 (E_RNA) where: Base-Base interactions energy: -660.401 where: short stacking energy: -277.876 Base-Backbone interact. energy: 0.008 local terms energy: -259.520762 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -80.063 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -869.162441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.162441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.162441 (E_RNA) where: Base-Base interactions energy: -614.075 where: short stacking energy: -253.421 Base-Backbone interact. energy: -0.836 local terms energy: -254.250630 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -800.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712707 (E_RNA) where: Base-Base interactions energy: -556.483 where: short stacking energy: -235.741 Base-Backbone interact. energy: 0.904 local terms energy: -245.134445 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -709.363872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.363872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.363872 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -215.568 Base-Backbone interact. energy: -0.760 local terms energy: -205.659493 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -700.776809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.776809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.776809 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -205.115 Base-Backbone interact. energy: -1.684 local terms energy: -225.831830 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -594.656601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656601 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -166.771 Base-Backbone interact. energy: -1.299 local terms energy: -193.863157 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -528.915919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.915919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915919 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -163.625 Base-Backbone interact. energy: 2.436 local terms energy: -183.854378 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -985.447287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.447287 (E_RNA) where: Base-Base interactions energy: -687.944 where: short stacking energy: -285.707 Base-Backbone interact. energy: -0.410 local terms energy: -297.092649 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -82.409 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: 451 Temperature: 0.950000 Total energy: -958.153103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.153103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.153103 (E_RNA) where: Base-Base interactions energy: -668.036 where: short stacking energy: -302.281 Base-Backbone interact. energy: -0.490 local terms energy: -289.627093 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -87.088 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -899.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.750376 (E_RNA) where: Base-Base interactions energy: -638.703 where: short stacking energy: -271.856 Base-Backbone interact. energy: -0.416 local terms energy: -260.631221 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -917.626194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.626194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.626194 (E_RNA) where: Base-Base interactions energy: -661.795 where: short stacking energy: -284.382 Base-Backbone interact. energy: -0.704 local terms energy: -255.127268 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -80.221 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -856.761201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.761201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.761201 (E_RNA) where: Base-Base interactions energy: -599.420 where: short stacking energy: -257.787 Base-Backbone interact. energy: -1.505 local terms energy: -255.836419 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -70.827 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: 451 Temperature: 1.150000 Total energy: -723.541825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.541825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.541825 (E_RNA) where: Base-Base interactions energy: -501.617 where: short stacking energy: -229.198 Base-Backbone interact. energy: -0.631 local terms energy: -221.293858 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -53.077 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: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -765.398142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.398142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.398142 (E_RNA) where: Base-Base interactions energy: -537.394 where: short stacking energy: -218.194 Base-Backbone interact. energy: 0.840 local terms energy: -228.843655 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -699.341018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.341018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.341018 (E_RNA) where: Base-Base interactions energy: -501.088 where: short stacking energy: -216.076 Base-Backbone interact. energy: -0.834 local terms energy: -197.418973 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.089 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: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -574.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344476 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -186.098 Base-Backbone interact. energy: 1.439 local terms energy: -180.938741 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -42.192 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -521.674040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674040 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -135.141 Base-Backbone interact. energy: 1.259 local terms energy: -181.674696 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -18.208 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1000.175413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.175413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.175413 (E_RNA) where: Base-Base interactions energy: -705.409 where: short stacking energy: -287.538 Base-Backbone interact. energy: -0.666 local terms energy: -294.101152 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -76.450 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: 452 Temperature: 0.950000 Total energy: -959.493990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.493990 (E_RNA) where: Base-Base interactions energy: -671.119 where: short stacking energy: -300.645 Base-Backbone interact. energy: -2.173 local terms energy: -286.201884 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -946.742776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.742776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.742776 (E_RNA) where: Base-Base interactions energy: -673.586 where: short stacking energy: -307.889 Base-Backbone interact. energy: -0.462 local terms energy: -272.694304 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -85.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -875.585254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.585254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.585254 (E_RNA) where: Base-Base interactions energy: -627.093 where: short stacking energy: -273.137 Base-Backbone interact. energy: -0.592 local terms energy: -247.899446 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -859.478965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.478965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.478965 (E_RNA) where: Base-Base interactions energy: -605.954 where: short stacking energy: -257.675 Base-Backbone interact. energy: 2.223 local terms energy: -255.747587 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -72.662 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -750.411016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.411016 (E_RNA) where: Base-Base interactions energy: -517.059 where: short stacking energy: -217.962 Base-Backbone interact. energy: -0.523 local terms energy: -232.829499 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -759.317879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.317879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.317879 (E_RNA) where: Base-Base interactions energy: -522.073 where: short stacking energy: -217.557 Base-Backbone interact. energy: -2.339 local terms energy: -234.906293 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -672.320518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.320518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.320518 (E_RNA) where: Base-Base interactions energy: -463.966 where: short stacking energy: -197.860 Base-Backbone interact. energy: -1.130 local terms energy: -207.224696 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -37.369 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: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -561.648132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648132 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -159.271 Base-Backbone interact. energy: -1.772 local terms energy: -205.842389 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -39.824 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -559.267167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267167 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.052 local terms energy: -188.398238 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -994.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.814020 (E_RNA) where: Base-Base interactions energy: -698.418 where: short stacking energy: -287.717 Base-Backbone interact. energy: 4.076 local terms energy: -300.472280 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -85.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -958.522062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.522062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.522062 (E_RNA) where: Base-Base interactions energy: -671.332 where: short stacking energy: -290.560 Base-Backbone interact. energy: -1.733 local terms energy: -285.457076 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -87.923 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -929.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.963964 (E_RNA) where: Base-Base interactions energy: -654.053 where: short stacking energy: -286.712 Base-Backbone interact. energy: -1.765 local terms energy: -274.146126 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -81.186 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -877.154408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.154408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.154408 (E_RNA) where: Base-Base interactions energy: -628.474 where: short stacking energy: -261.158 Base-Backbone interact. energy: 0.012 local terms energy: -248.692568 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -863.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.414827 (E_RNA) where: Base-Base interactions energy: -612.150 where: short stacking energy: -259.577 Base-Backbone interact. energy: -1.271 local terms energy: -249.994037 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -768.230654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.230654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.230654 (E_RNA) where: Base-Base interactions energy: -525.563 where: short stacking energy: -231.886 Base-Backbone interact. energy: 0.895 local terms energy: -243.561927 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -748.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.893358 (E_RNA) where: Base-Base interactions energy: -518.255 where: short stacking energy: -222.758 Base-Backbone interact. energy: -0.373 local terms energy: -230.265403 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -565.518175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.518175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518175 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -169.564 Base-Backbone interact. energy: -1.308 local terms energy: -193.691685 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -670.844039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.844039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.844039 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -174.013 Base-Backbone interact. energy: -1.642 local terms energy: -224.095184 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -592.918253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918253 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.307 local terms energy: -187.560424 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -30.193 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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -992.853947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.853947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.853947 (E_RNA) where: Base-Base interactions energy: -708.520 where: short stacking energy: -291.399 Base-Backbone interact. energy: -1.166 local terms energy: -283.168656 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -86.241 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -953.090707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.090707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.090707 (E_RNA) where: Base-Base interactions energy: -660.416 where: short stacking energy: -294.379 Base-Backbone interact. energy: -0.813 local terms energy: -291.861024 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -89.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -921.485144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.485144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.485144 (E_RNA) where: Base-Base interactions energy: -651.177 where: short stacking energy: -272.777 Base-Backbone interact. energy: -1.289 local terms energy: -269.018237 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -80.710 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -884.139122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.139122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.139122 (E_RNA) where: Base-Base interactions energy: -625.343 where: short stacking energy: -268.182 Base-Backbone interact. energy: 0.993 local terms energy: -259.789238 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -73.533 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -814.182812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.182812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.182812 (E_RNA) where: Base-Base interactions energy: -568.975 where: short stacking energy: -257.528 Base-Backbone interact. energy: -1.605 local terms energy: -243.603316 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -801.314470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.314470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.314470 (E_RNA) where: Base-Base interactions energy: -561.271 where: short stacking energy: -223.406 Base-Backbone interact. energy: -2.004 local terms energy: -238.039303 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -59.316 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -758.756219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.756219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.756219 (E_RNA) where: Base-Base interactions energy: -520.181 where: short stacking energy: -229.326 Base-Backbone interact. energy: 0.037 local terms energy: -238.612093 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -551.574252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574252 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.068 local terms energy: -205.346003 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -649.228653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.228653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.228653 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -199.252 Base-Backbone interact. energy: -0.240 local terms energy: -210.935076 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -48.863 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -550.613289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613289 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.116 local terms energy: -179.143448 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -975.739033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.739033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.739033 (E_RNA) where: Base-Base interactions energy: -678.197 where: short stacking energy: -286.310 Base-Backbone interact. energy: 0.257 local terms energy: -297.799136 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -79.889 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -962.932816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.932816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.932816 (E_RNA) where: Base-Base interactions energy: -669.722 where: short stacking energy: -287.107 Base-Backbone interact. energy: -1.357 local terms energy: -291.853870 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -84.804 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -921.684557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.684557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.684557 (E_RNA) where: Base-Base interactions energy: -642.775 where: short stacking energy: -261.872 Base-Backbone interact. energy: -1.123 local terms energy: -277.786527 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -80.558 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -870.969967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.969967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.969967 (E_RNA) where: Base-Base interactions energy: -613.026 where: short stacking energy: -268.786 Base-Backbone interact. energy: 1.529 local terms energy: -259.473197 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -811.367952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.367952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.367952 (E_RNA) where: Base-Base interactions energy: -587.123 where: short stacking energy: -244.576 Base-Backbone interact. energy: 0.724 local terms energy: -224.969259 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -846.233550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.233550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.233550 (E_RNA) where: Base-Base interactions energy: -595.252 where: short stacking energy: -255.277 Base-Backbone interact. energy: -1.937 local terms energy: -249.044773 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -741.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.290289 (E_RNA) where: Base-Base interactions energy: -511.963 where: short stacking energy: -227.818 Base-Backbone interact. energy: 2.143 local terms energy: -231.470007 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -53.112 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -628.026132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.026132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.026132 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -194.137 Base-Backbone interact. energy: -0.606 local terms energy: -207.626530 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -531.847086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847086 (E_RNA) where: Base-Base interactions energy: -335.287 where: short stacking energy: -155.054 Base-Backbone interact. energy: 7.551 local terms energy: -204.110711 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -601.819377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819377 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.544 local terms energy: -188.957427 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -996.159488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.159488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.159488 (E_RNA) where: Base-Base interactions energy: -704.668 where: short stacking energy: -283.340 Base-Backbone interact. energy: -0.833 local terms energy: -290.658093 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -78.358 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -954.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.398576 (E_RNA) where: Base-Base interactions energy: -664.216 where: short stacking energy: -281.187 Base-Backbone interact. energy: -0.673 local terms energy: -289.509122 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -88.740 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: 456 Temperature: 1.000000 Total energy: -886.225476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.225476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.225476 (E_RNA) where: Base-Base interactions energy: -615.899 where: short stacking energy: -266.786 Base-Backbone interact. energy: 0.250 local terms energy: -270.576948 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -71.918 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -907.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.919482 (E_RNA) where: Base-Base interactions energy: -635.698 where: short stacking energy: -278.213 Base-Backbone interact. energy: -0.525 local terms energy: -271.696378 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -81.309 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -859.724605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.724605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.724605 (E_RNA) where: Base-Base interactions energy: -613.860 where: short stacking energy: -262.035 Base-Backbone interact. energy: -1.212 local terms energy: -244.652298 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -801.349950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.349950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.349950 (E_RNA) where: Base-Base interactions energy: -567.234 where: short stacking energy: -249.514 Base-Backbone interact. energy: -1.344 local terms energy: -232.771554 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -731.022779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.022779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.022779 (E_RNA) where: Base-Base interactions energy: -503.166 where: short stacking energy: -212.032 Base-Backbone interact. energy: -1.025 local terms energy: -226.831853 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -55.229 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -622.473230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.473230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.473230 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -181.159 Base-Backbone interact. energy: -1.838 local terms energy: -196.897931 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -38.154 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -628.183898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.183898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.183898 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -184.150 Base-Backbone interact. energy: 0.811 local terms energy: -205.480420 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -549.231085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231085 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -159.371 Base-Backbone interact. energy: -1.527 local terms energy: -191.586612 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1001.466205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.466205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.466205 (E_RNA) where: Base-Base interactions energy: -719.774 where: short stacking energy: -313.198 Base-Backbone interact. energy: 1.659 local terms energy: -283.351473 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -962.172235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.172235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.172235 (E_RNA) where: Base-Base interactions energy: -668.819 where: short stacking energy: -284.651 Base-Backbone interact. energy: 1.495 local terms energy: -294.848626 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -892.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.695320 (E_RNA) where: Base-Base interactions energy: -616.553 where: short stacking energy: -270.237 Base-Backbone interact. energy: -1.613 local terms energy: -274.528767 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -888.648216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.648216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.648216 (E_RNA) where: Base-Base interactions energy: -625.250 where: short stacking energy: -274.817 Base-Backbone interact. energy: -0.288 local terms energy: -263.110581 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -76.970 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -846.891913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.891913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.891913 (E_RNA) where: Base-Base interactions energy: -603.246 where: short stacking energy: -240.374 Base-Backbone interact. energy: -0.771 local terms energy: -242.874826 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -801.673842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.673842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.673842 (E_RNA) where: Base-Base interactions energy: -567.681 where: short stacking energy: -248.356 Base-Backbone interact. energy: 0.727 local terms energy: -234.720280 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -705.159762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.159762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.159762 (E_RNA) where: Base-Base interactions energy: -486.468 where: short stacking energy: -214.790 Base-Backbone interact. energy: -0.632 local terms energy: -218.059623 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -704.450778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.450778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.450778 (E_RNA) where: Base-Base interactions energy: -479.982 where: short stacking energy: -193.917 Base-Backbone interact. energy: 0.592 local terms energy: -225.060317 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -594.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331418 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -168.925 Base-Backbone interact. energy: -1.402 local terms energy: -205.798653 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -43.010 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -518.793058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793058 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -170.239 Base-Backbone interact. energy: 0.526 local terms energy: -171.669148 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -34.201 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -990.024734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.024734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.024734 (E_RNA) where: Base-Base interactions energy: -688.648 where: short stacking energy: -302.370 Base-Backbone interact. energy: -0.492 local terms energy: -300.884730 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -92.774 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -979.620152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.620152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.620152 (E_RNA) where: Base-Base interactions energy: -692.489 where: short stacking energy: -292.435 Base-Backbone interact. energy: -0.540 local terms energy: -286.591126 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -82.526 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -903.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.862340 (E_RNA) where: Base-Base interactions energy: -645.227 where: short stacking energy: -270.819 Base-Backbone interact. energy: -0.797 local terms energy: -257.838426 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -74.002 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -938.958649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.958649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.958649 (E_RNA) where: Base-Base interactions energy: -662.347 where: short stacking energy: -291.970 Base-Backbone interact. energy: -0.638 local terms energy: -275.973706 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -839.963201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.963201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.963201 (E_RNA) where: Base-Base interactions energy: -597.958 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.827 local terms energy: -241.178206 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -791.473769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.473769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.473769 (E_RNA) where: Base-Base interactions energy: -552.881 where: short stacking energy: -238.451 Base-Backbone interact. energy: -1.219 local terms energy: -237.373612 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -726.438737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.438737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.438737 (E_RNA) where: Base-Base interactions energy: -507.851 where: short stacking energy: -222.305 Base-Backbone interact. energy: -0.367 local terms energy: -218.220911 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -683.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.462645 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -205.821 Base-Backbone interact. energy: 0.034 local terms energy: -218.884372 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.791 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -641.310928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.310928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.310928 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -189.719 Base-Backbone interact. energy: -1.935 local terms energy: -209.404207 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -546.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422898 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -177.402 Base-Backbone interact. energy: 0.300 local terms energy: -174.059867 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -988.310819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.310819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.310819 (E_RNA) where: Base-Base interactions energy: -704.490 where: short stacking energy: -298.979 Base-Backbone interact. energy: -0.900 local terms energy: -282.920457 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -84.662 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -918.387577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.387577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.387577 (E_RNA) where: Base-Base interactions energy: -629.611 where: short stacking energy: -267.397 Base-Backbone interact. energy: -2.365 local terms energy: -286.411543 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -76.455 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -961.949442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.949442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.949442 (E_RNA) where: Base-Base interactions energy: -676.170 where: short stacking energy: -290.198 Base-Backbone interact. energy: -2.116 local terms energy: -283.662917 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -930.957015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.957015 (E_RNA) where: Base-Base interactions energy: -656.216 where: short stacking energy: -271.861 Base-Backbone interact. energy: -0.800 local terms energy: -273.941698 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -840.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.703161 (E_RNA) where: Base-Base interactions energy: -603.278 where: short stacking energy: -242.320 Base-Backbone interact. energy: -1.429 local terms energy: -235.996980 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -800.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.300298 (E_RNA) where: Base-Base interactions energy: -546.214 where: short stacking energy: -248.972 Base-Backbone interact. energy: -0.028 local terms energy: -254.058628 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -786.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.033223 (E_RNA) where: Base-Base interactions energy: -554.593 where: short stacking energy: -241.843 Base-Backbone interact. energy: -0.207 local terms energy: -231.233764 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -64.542 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -653.438188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.438188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.438188 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -179.100 Base-Backbone interact. energy: -0.778 local terms energy: -215.390003 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -616.561263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.561263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.561263 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -189.556 Base-Backbone interact. energy: -2.975 local terms energy: -173.679654 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -506.836034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836034 (E_RNA) where: Base-Base interactions energy: -322.623 where: short stacking energy: -144.303 Base-Backbone interact. energy: 0.767 local terms energy: -184.980321 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -972.615867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.615867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.615867 (E_RNA) where: Base-Base interactions energy: -677.070 where: short stacking energy: -278.493 Base-Backbone interact. energy: -1.007 local terms energy: -294.538777 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -937.552690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.552690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.552690 (E_RNA) where: Base-Base interactions energy: -678.520 where: short stacking energy: -288.868 Base-Backbone interact. energy: -1.484 local terms energy: -257.548739 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -69.883 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -949.940203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.940203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.940203 (E_RNA) where: Base-Base interactions energy: -671.563 where: short stacking energy: -280.507 Base-Backbone interact. energy: -2.423 local terms energy: -275.954202 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -77.698 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -907.042431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.042431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.042431 (E_RNA) where: Base-Base interactions energy: -634.048 where: short stacking energy: -268.553 Base-Backbone interact. energy: -0.530 local terms energy: -272.464727 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -823.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.106567 (E_RNA) where: Base-Base interactions energy: -579.940 where: short stacking energy: -244.512 Base-Backbone interact. energy: -1.280 local terms energy: -241.886628 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -826.937781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.937781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.937781 (E_RNA) where: Base-Base interactions energy: -591.417 where: short stacking energy: -250.909 Base-Backbone interact. energy: -2.051 local terms energy: -233.470112 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -794.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.351104 (E_RNA) where: Base-Base interactions energy: -568.317 where: short stacking energy: -241.439 Base-Backbone interact. energy: -0.380 local terms energy: -225.654375 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -663.599678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.599678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.599678 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.982 local terms energy: -217.680244 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -594.912906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912906 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.849 local terms energy: -187.464880 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -28.877 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -492.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279837 (E_RNA) where: Base-Base interactions energy: -302.609 where: short stacking energy: -144.487 Base-Backbone interact. energy: 0.823 local terms energy: -190.493725 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -985.222931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.222931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.222931 (E_RNA) where: Base-Base interactions energy: -684.544 where: short stacking energy: -310.732 Base-Backbone interact. energy: -1.318 local terms energy: -299.360913 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -91.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -941.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.230092 (E_RNA) where: Base-Base interactions energy: -665.129 where: short stacking energy: -284.841 Base-Backbone interact. energy: -0.078 local terms energy: -276.023079 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -80.849 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: 461 Temperature: 1.000000 Total energy: -889.928489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.928489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.928489 (E_RNA) where: Base-Base interactions energy: -636.476 where: short stacking energy: -248.291 Base-Backbone interact. energy: -1.396 local terms energy: -252.056434 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -937.777798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.777798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.777798 (E_RNA) where: Base-Base interactions energy: -652.273 where: short stacking energy: -286.837 Base-Backbone interact. energy: -0.448 local terms energy: -285.056492 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -840.850331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.850331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.850331 (E_RNA) where: Base-Base interactions energy: -566.889 where: short stacking energy: -237.874 Base-Backbone interact. energy: -3.749 local terms energy: -270.211414 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -850.449461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.449461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.449461 (E_RNA) where: Base-Base interactions energy: -590.377 where: short stacking energy: -238.162 Base-Backbone interact. energy: -2.704 local terms energy: -257.367709 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -798.257543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.257543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.257543 (E_RNA) where: Base-Base interactions energy: -572.201 where: short stacking energy: -223.390 Base-Backbone interact. energy: -1.653 local terms energy: -224.403329 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -687.033048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.033048 (E_RNA) where: Base-Base interactions energy: -491.574 where: short stacking energy: -212.177 Base-Backbone interact. energy: 0.744 local terms energy: -196.202662 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -620.667493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.667493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.667493 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.752 local terms energy: -210.423593 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -521.842825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.842825 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -147.618 Base-Backbone interact. energy: 2.705 local terms energy: -186.261729 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -31.108 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: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -983.981635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.981635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.981635 (E_RNA) where: Base-Base interactions energy: -704.119 where: short stacking energy: -312.537 Base-Backbone interact. energy: -0.044 local terms energy: -279.819125 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -89.890 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: 462 Temperature: 0.950000 Total energy: -954.043568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.043568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.043568 (E_RNA) where: Base-Base interactions energy: -668.203 where: short stacking energy: -281.039 Base-Backbone interact. energy: -1.231 local terms energy: -284.610203 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -76.807 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -928.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.607229 (E_RNA) where: Base-Base interactions energy: -647.655 where: short stacking energy: -279.735 Base-Backbone interact. energy: -2.428 local terms energy: -278.523689 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -85.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -863.005368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.005368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.005368 (E_RNA) where: Base-Base interactions energy: -619.102 where: short stacking energy: -247.373 Base-Backbone interact. energy: -2.051 local terms energy: -241.852586 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -860.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.186370 (E_RNA) where: Base-Base interactions energy: -615.730 where: short stacking energy: -247.160 Base-Backbone interact. energy: -2.270 local terms energy: -242.186397 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -800.210018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.210018 (E_RNA) where: Base-Base interactions energy: -565.025 where: short stacking energy: -253.418 Base-Backbone interact. energy: -2.819 local terms energy: -232.366253 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -783.891090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.891090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.891090 (E_RNA) where: Base-Base interactions energy: -566.832 where: short stacking energy: -232.426 Base-Backbone interact. energy: -0.901 local terms energy: -216.158363 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -693.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.080008 (E_RNA) where: Base-Base interactions energy: -466.079 where: short stacking energy: -185.809 Base-Backbone interact. energy: -1.307 local terms energy: -225.693474 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -47.721 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: 462 Temperature: 1.300000 Total energy: -642.340638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.340638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.340638 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -197.814 Base-Backbone interact. energy: 0.374 local terms energy: -210.806114 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -51.572 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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -499.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.127521 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.689 local terms energy: -171.899520 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -960.748441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.748441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.748441 (E_RNA) where: Base-Base interactions energy: -681.002 where: short stacking energy: -280.839 Base-Backbone interact. energy: -0.554 local terms energy: -279.192693 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -80.893 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -964.129607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.129607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.129607 (E_RNA) where: Base-Base interactions energy: -687.837 where: short stacking energy: -296.010 Base-Backbone interact. energy: 0.176 local terms energy: -276.468053 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -78.808 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -930.773150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.773150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.773150 (E_RNA) where: Base-Base interactions energy: -665.260 where: short stacking energy: -295.854 Base-Backbone interact. energy: -1.754 local terms energy: -263.759407 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -83.211 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -860.366320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.366320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.366320 (E_RNA) where: Base-Base interactions energy: -608.516 where: short stacking energy: -263.405 Base-Backbone interact. energy: -0.790 local terms energy: -251.060015 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -845.307069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.307069 (E_RNA) where: Base-Base interactions energy: -605.124 where: short stacking energy: -244.332 Base-Backbone interact. energy: -1.300 local terms energy: -238.882610 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -62.700 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -815.387280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.387280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.387280 (E_RNA) where: Base-Base interactions energy: -586.530 where: short stacking energy: -235.493 Base-Backbone interact. energy: 0.411 local terms energy: -229.268679 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -60.449 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -758.471311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.471311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.471311 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -228.436 Base-Backbone interact. energy: 1.059 local terms energy: -245.465550 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -674.782115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.782115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.782115 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -194.500 Base-Backbone interact. energy: -2.383 local terms energy: -209.995981 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -613.526253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.526253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.526253 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -181.244 Base-Backbone interact. energy: 0.988 local terms energy: -198.276163 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -467.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624787 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -133.365 Base-Backbone interact. energy: 0.817 local terms energy: -165.474390 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -993.280230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.280230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.280230 (E_RNA) where: Base-Base interactions energy: -707.797 where: short stacking energy: -302.500 Base-Backbone interact. energy: -0.094 local terms energy: -285.388547 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -964.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.941555 (E_RNA) where: Base-Base interactions energy: -683.127 where: short stacking energy: -300.913 Base-Backbone interact. energy: 0.197 local terms energy: -282.011245 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -923.527246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.527246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.527246 (E_RNA) where: Base-Base interactions energy: -647.155 where: short stacking energy: -278.783 Base-Backbone interact. energy: -1.036 local terms energy: -275.336289 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -79.556 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -860.714105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.714105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.714105 (E_RNA) where: Base-Base interactions energy: -618.620 where: short stacking energy: -252.396 Base-Backbone interact. energy: -2.183 local terms energy: -239.911642 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -850.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.130399 (E_RNA) where: Base-Base interactions energy: -607.473 where: short stacking energy: -246.258 Base-Backbone interact. energy: -2.253 local terms energy: -240.404493 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -803.609513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.609513 (E_RNA) where: Base-Base interactions energy: -577.269 where: short stacking energy: -244.080 Base-Backbone interact. energy: -1.606 local terms energy: -224.734496 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -59.561 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -752.535917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.535917 (E_RNA) where: Base-Base interactions energy: -515.006 where: short stacking energy: -216.977 Base-Backbone interact. energy: 4.672 local terms energy: -242.201926 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -724.905136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.905136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.905136 (E_RNA) where: Base-Base interactions energy: -499.189 where: short stacking energy: -206.906 Base-Backbone interact. energy: 0.867 local terms energy: -226.583430 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -623.487085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.487085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.487085 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -194.009 Base-Backbone interact. energy: 1.648 local terms energy: -210.174294 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -502.319802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319802 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -154.565 Base-Backbone interact. energy: -1.604 local terms energy: -181.216102 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -980.235143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.235143 (E_RNA) where: Base-Base interactions energy: -684.789 where: short stacking energy: -289.675 Base-Backbone interact. energy: -0.131 local terms energy: -295.315070 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -81.450 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: 465 Temperature: 0.950000 Total energy: -954.877346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.877346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.877346 (E_RNA) where: Base-Base interactions energy: -665.184 where: short stacking energy: -285.814 Base-Backbone interact. energy: -1.272 local terms energy: -288.421454 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -80.496 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: 465 Temperature: 1.000000 Total energy: -943.051261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.051261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.051261 (E_RNA) where: Base-Base interactions energy: -680.760 where: short stacking energy: -298.067 Base-Backbone interact. energy: -0.710 local terms energy: -261.580714 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -864.716896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.716896 (E_RNA) where: Base-Base interactions energy: -614.338 where: short stacking energy: -260.304 Base-Backbone interact. energy: 0.727 local terms energy: -251.105458 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -863.380776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.380776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.380776 (E_RNA) where: Base-Base interactions energy: -613.964 where: short stacking energy: -249.615 Base-Backbone interact. energy: -1.012 local terms energy: -248.404602 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -849.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.183088 (E_RNA) where: Base-Base interactions energy: -608.516 where: short stacking energy: -265.109 Base-Backbone interact. energy: -1.590 local terms energy: -239.076279 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -776.516627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.516627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.516627 (E_RNA) where: Base-Base interactions energy: -529.302 where: short stacking energy: -235.242 Base-Backbone interact. energy: -0.857 local terms energy: -246.357830 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -689.208600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.208600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.208600 (E_RNA) where: Base-Base interactions energy: -461.693 where: short stacking energy: -207.924 Base-Backbone interact. energy: 2.313 local terms energy: -229.828458 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -597.750159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750159 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -182.874 Base-Backbone interact. energy: 0.321 local terms energy: -198.040888 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -38.295 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -459.099290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.099290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099290 (E_RNA) where: Base-Base interactions energy: -272.370 where: short stacking energy: -119.326 Base-Backbone interact. energy: 1.330 local terms energy: -188.059023 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -985.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.489207 (E_RNA) where: Base-Base interactions energy: -701.374 where: short stacking energy: -284.454 Base-Backbone interact. energy: -0.842 local terms energy: -283.273043 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -77.325 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -935.385719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.385719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.385719 (E_RNA) where: Base-Base interactions energy: -658.910 where: short stacking energy: -281.968 Base-Backbone interact. energy: -0.453 local terms energy: -276.023086 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -81.055 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -923.505839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.505839 (E_RNA) where: Base-Base interactions energy: -649.457 where: short stacking energy: -272.079 Base-Backbone interact. energy: -2.738 local terms energy: -271.311585 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -84.351 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -858.416931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.416931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.416931 (E_RNA) where: Base-Base interactions energy: -601.306 where: short stacking energy: -257.871 Base-Backbone interact. energy: -0.748 local terms energy: -256.362582 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -838.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.073142 (E_RNA) where: Base-Base interactions energy: -579.112 where: short stacking energy: -244.606 Base-Backbone interact. energy: 0.225 local terms energy: -259.185901 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -63.614 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -831.588183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.588183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.588183 (E_RNA) where: Base-Base interactions energy: -588.445 where: short stacking energy: -249.396 Base-Backbone interact. energy: 2.044 local terms energy: -245.187232 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -771.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.936696 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -242.194 Base-Backbone interact. energy: -0.709 local terms energy: -229.049953 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -688.750834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.750834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.750834 (E_RNA) where: Base-Base interactions energy: -486.106 where: short stacking energy: -202.092 Base-Backbone interact. energy: -1.018 local terms energy: -201.626287 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -646.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.516474 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -185.640 Base-Backbone interact. energy: -0.276 local terms energy: -217.402976 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -56.783 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -464.400403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.400403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.400403 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -132.379 Base-Backbone interact. energy: -1.091 local terms energy: -186.123313 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -997.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.448435 (E_RNA) where: Base-Base interactions energy: -707.907 where: short stacking energy: -298.926 Base-Backbone interact. energy: -2.295 local terms energy: -287.246535 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -943.834076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.834076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.834076 (E_RNA) where: Base-Base interactions energy: -656.546 where: short stacking energy: -296.236 Base-Backbone interact. energy: -1.458 local terms energy: -285.830132 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -84.064 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -929.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.666732 (E_RNA) where: Base-Base interactions energy: -654.147 where: short stacking energy: -279.316 Base-Backbone interact. energy: 3.719 local terms energy: -279.238758 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -79.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -866.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.207526 (E_RNA) where: Base-Base interactions energy: -604.515 where: short stacking energy: -257.712 Base-Backbone interact. energy: -2.012 local terms energy: -259.681173 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -856.668635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.668635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.668635 (E_RNA) where: Base-Base interactions energy: -619.568 where: short stacking energy: -257.587 Base-Backbone interact. energy: -0.631 local terms energy: -236.470234 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -829.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.499434 (E_RNA) where: Base-Base interactions energy: -572.268 where: short stacking energy: -252.441 Base-Backbone interact. energy: -0.711 local terms energy: -256.521187 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -70.951 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -768.308819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.308819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.308819 (E_RNA) where: Base-Base interactions energy: -557.737 where: short stacking energy: -230.033 Base-Backbone interact. energy: -0.216 local terms energy: -210.355927 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -54.783 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -655.265472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.265472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.265472 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -194.710 Base-Backbone interact. energy: 0.301 local terms energy: -220.934664 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -661.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.059236 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -170.807 Base-Backbone interact. energy: -2.450 local terms energy: -221.006063 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -492.252241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.252241 (E_RNA) where: Base-Base interactions energy: -308.730 where: short stacking energy: -140.672 Base-Backbone interact. energy: -1.103 local terms energy: -182.419555 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -979.309027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.309027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.309027 (E_RNA) where: Base-Base interactions energy: -698.519 where: short stacking energy: -276.181 Base-Backbone interact. energy: -0.142 local terms energy: -280.648378 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -961.968995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.968995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.968995 (E_RNA) where: Base-Base interactions energy: -668.705 where: short stacking energy: -300.877 Base-Backbone interact. energy: 1.903 local terms energy: -295.167063 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -81.320 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -885.562219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.562219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562219 (E_RNA) where: Base-Base interactions energy: -629.162 where: short stacking energy: -260.750 Base-Backbone interact. energy: -0.762 local terms energy: -255.638817 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -933.449429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.449429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.449429 (E_RNA) where: Base-Base interactions energy: -643.763 where: short stacking energy: -279.514 Base-Backbone interact. energy: -0.584 local terms energy: -289.102727 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -857.371974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.371974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.371974 (E_RNA) where: Base-Base interactions energy: -593.018 where: short stacking energy: -234.834 Base-Backbone interact. energy: -2.208 local terms energy: -262.145792 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -839.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.842641 (E_RNA) where: Base-Base interactions energy: -610.967 where: short stacking energy: -254.085 Base-Backbone interact. energy: 0.366 local terms energy: -229.241744 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -756.634131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.634131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.634131 (E_RNA) where: Base-Base interactions energy: -533.041 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.654 local terms energy: -222.939824 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -652.836557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.836557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.836557 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -206.350 Base-Backbone interact. energy: 0.122 local terms energy: -216.351290 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -671.855990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.855990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.855990 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -207.970 Base-Backbone interact. energy: -1.776 local terms energy: -202.611978 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.043 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -461.910878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.910878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.910878 (E_RNA) where: Base-Base interactions energy: -287.677 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.623 local terms energy: -173.610847 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -984.340261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.340261 (E_RNA) where: Base-Base interactions energy: -691.495 where: short stacking energy: -281.591 Base-Backbone interact. energy: -1.372 local terms energy: -291.473605 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -81.407 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -960.792380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.792380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.792380 (E_RNA) where: Base-Base interactions energy: -679.013 where: short stacking energy: -286.431 Base-Backbone interact. energy: -1.847 local terms energy: -279.932616 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -85.012 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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -861.644778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.644778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.644778 (E_RNA) where: Base-Base interactions energy: -606.216 where: short stacking energy: -263.145 Base-Backbone interact. energy: -1.521 local terms energy: -253.907813 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -894.667899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.667899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.667899 (E_RNA) where: Base-Base interactions energy: -630.742 where: short stacking energy: -290.275 Base-Backbone interact. energy: 0.264 local terms energy: -264.190812 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -80.626 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -853.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.665163 (E_RNA) where: Base-Base interactions energy: -597.185 where: short stacking energy: -264.959 Base-Backbone interact. energy: -1.374 local terms energy: -255.106271 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -830.159665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.159665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.159665 (E_RNA) where: Base-Base interactions energy: -596.182 where: short stacking energy: -245.355 Base-Backbone interact. energy: -1.339 local terms energy: -232.638133 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -784.558599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.558599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.558599 (E_RNA) where: Base-Base interactions energy: -563.611 where: short stacking energy: -242.604 Base-Backbone interact. energy: 0.908 local terms energy: -221.854882 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -61.415 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -657.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.046140 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -191.564 Base-Backbone interact. energy: -0.387 local terms energy: -231.634895 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -613.718634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718634 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.310 local terms energy: -186.437768 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -461.176875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176875 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -124.339 Base-Backbone interact. energy: 0.307 local terms energy: -179.798477 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -18.302 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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -974.489132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.489132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.489132 (E_RNA) where: Base-Base interactions energy: -667.552 where: short stacking energy: -289.165 Base-Backbone interact. energy: -1.239 local terms energy: -305.697993 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -84.497 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -985.730038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.730038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.730038 (E_RNA) where: Base-Base interactions energy: -696.457 where: short stacking energy: -285.088 Base-Backbone interact. energy: -0.380 local terms energy: -288.892525 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -79.845 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -922.440593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.440593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.440593 (E_RNA) where: Base-Base interactions energy: -653.202 where: short stacking energy: -291.561 Base-Backbone interact. energy: -0.792 local terms energy: -268.446557 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -81.861 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -845.484056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.484056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.484056 (E_RNA) where: Base-Base interactions energy: -595.234 where: short stacking energy: -249.337 Base-Backbone interact. energy: -2.071 local terms energy: -248.179492 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -833.996075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.996075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.996075 (E_RNA) where: Base-Base interactions energy: -585.736 where: short stacking energy: -241.636 Base-Backbone interact. energy: -0.936 local terms energy: -247.323272 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -832.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.557681 (E_RNA) where: Base-Base interactions energy: -577.871 where: short stacking energy: -250.378 Base-Backbone interact. energy: -0.255 local terms energy: -254.431733 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -776.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.018776 (E_RNA) where: Base-Base interactions energy: -541.156 where: short stacking energy: -227.482 Base-Backbone interact. energy: -1.522 local terms energy: -233.340710 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -673.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.520755 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -224.249 Base-Backbone interact. energy: -0.982 local terms energy: -189.317738 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -615.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.990119 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -177.451 Base-Backbone interact. energy: -1.417 local terms energy: -184.511716 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -486.689414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689414 (E_RNA) where: Base-Base interactions energy: -308.504 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.457 local terms energy: -177.729113 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -966.817070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.817070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.817070 (E_RNA) where: Base-Base interactions energy: -674.227 where: short stacking energy: -293.922 Base-Backbone interact. energy: -0.859 local terms energy: -291.730686 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -970.872094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.872094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.872094 (E_RNA) where: Base-Base interactions energy: -687.382 where: short stacking energy: -291.268 Base-Backbone interact. energy: -0.169 local terms energy: -283.320987 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -917.399756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.399756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.399756 (E_RNA) where: Base-Base interactions energy: -640.277 where: short stacking energy: -272.851 Base-Backbone interact. energy: -1.367 local terms energy: -275.755993 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -73.017 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -880.853923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.853923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.853923 (E_RNA) where: Base-Base interactions energy: -645.039 where: short stacking energy: -256.041 Base-Backbone interact. energy: 0.012 local terms energy: -235.827145 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -876.872195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.872195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.872195 (E_RNA) where: Base-Base interactions energy: -632.357 where: short stacking energy: -270.888 Base-Backbone interact. energy: 0.012 local terms energy: -244.527928 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -74.555 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -838.431816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.431816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.431816 (E_RNA) where: Base-Base interactions energy: -612.102 where: short stacking energy: -251.311 Base-Backbone interact. energy: -0.017 local terms energy: -226.312548 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -69.541 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: 471 Temperature: 1.200000 Total energy: -750.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.108087 (E_RNA) where: Base-Base interactions energy: -537.251 where: short stacking energy: -223.945 Base-Backbone interact. energy: -0.605 local terms energy: -212.252201 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -638.446055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446055 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -180.794 Base-Backbone interact. energy: -0.977 local terms energy: -206.139056 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -620.364437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364437 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -190.872 Base-Backbone interact. energy: -0.282 local terms energy: -201.344709 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -480.989148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989148 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -136.606 Base-Backbone interact. energy: 0.005 local terms energy: -170.747938 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1010.452349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.452349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.452349 (E_RNA) where: Base-Base interactions energy: -712.560 where: short stacking energy: -301.487 Base-Backbone interact. energy: -0.638 local terms energy: -297.253840 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -958.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.583039 (E_RNA) where: Base-Base interactions energy: -681.463 where: short stacking energy: -290.370 Base-Backbone interact. energy: -1.751 local terms energy: -275.368628 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -86.678 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -913.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.748184 (E_RNA) where: Base-Base interactions energy: -646.934 where: short stacking energy: -274.722 Base-Backbone interact. energy: -1.258 local terms energy: -265.555875 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -916.115130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.115130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.115130 (E_RNA) where: Base-Base interactions energy: -633.215 where: short stacking energy: -285.025 Base-Backbone interact. energy: -1.084 local terms energy: -281.815719 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -872.467121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.467121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.467121 (E_RNA) where: Base-Base interactions energy: -623.104 where: short stacking energy: -264.235 Base-Backbone interact. energy: 0.093 local terms energy: -249.455349 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -816.258088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.258088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.258088 (E_RNA) where: Base-Base interactions energy: -587.620 where: short stacking energy: -244.409 Base-Backbone interact. energy: -1.160 local terms energy: -227.478741 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -783.271870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.271870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.271870 (E_RNA) where: Base-Base interactions energy: -530.384 where: short stacking energy: -233.817 Base-Backbone interact. energy: -0.331 local terms energy: -252.556946 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -666.506404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.506404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.506404 (E_RNA) where: Base-Base interactions energy: -462.881 where: short stacking energy: -203.337 Base-Backbone interact. energy: 1.507 local terms energy: -205.132472 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -632.960773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.960773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.960773 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -194.229 Base-Backbone interact. energy: -0.718 local terms energy: -192.940899 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -46.391 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -455.151222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.151222 (E_RNA) where: Base-Base interactions energy: -285.574 where: short stacking energy: -131.362 Base-Backbone interact. energy: 5.235 local terms energy: -174.812290 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -996.057710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.057710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.057710 (E_RNA) where: Base-Base interactions energy: -702.092 where: short stacking energy: -291.370 Base-Backbone interact. energy: -0.881 local terms energy: -293.084202 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -78.729 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: 473 Temperature: 0.950000 Total energy: -971.775199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.775199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.775199 (E_RNA) where: Base-Base interactions energy: -684.325 where: short stacking energy: -291.972 Base-Backbone interact. energy: -1.482 local terms energy: -285.968839 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -893.793025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.793025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.793025 (E_RNA) where: Base-Base interactions energy: -638.437 where: short stacking energy: -273.796 Base-Backbone interact. energy: -1.693 local terms energy: -253.662905 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -77.966 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -905.141287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.141287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.141287 (E_RNA) where: Base-Base interactions energy: -622.744 where: short stacking energy: -274.768 Base-Backbone interact. energy: -0.462 local terms energy: -281.935469 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -876.036252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.036252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.036252 (E_RNA) where: Base-Base interactions energy: -633.405 where: short stacking energy: -280.358 Base-Backbone interact. energy: -1.528 local terms energy: -241.103666 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -70.008 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -788.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.407360 (E_RNA) where: Base-Base interactions energy: -547.417 where: short stacking energy: -238.153 Base-Backbone interact. energy: 0.242 local terms energy: -241.232018 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -809.193213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.193213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.193213 (E_RNA) where: Base-Base interactions energy: -562.680 where: short stacking energy: -245.833 Base-Backbone interact. energy: -0.362 local terms energy: -246.151423 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -641.627454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.627454 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -179.393 Base-Backbone interact. energy: 1.245 local terms energy: -217.117985 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -54.931 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -633.382312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.382312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.382312 (E_RNA) where: Base-Base interactions energy: -449.577 where: short stacking energy: -180.955 Base-Backbone interact. energy: -0.689 local terms energy: -183.116536 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -41.334 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: 473 Temperature: 1.350000 Total energy: -459.294529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.294529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.294529 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.984 local terms energy: -163.917584 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -998.699889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.699889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.699889 (E_RNA) where: Base-Base interactions energy: -693.260 where: short stacking energy: -316.396 Base-Backbone interact. energy: -0.826 local terms energy: -304.613610 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -90.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -950.852038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.852038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.852038 (E_RNA) where: Base-Base interactions energy: -674.175 where: short stacking energy: -280.336 Base-Backbone interact. energy: -0.955 local terms energy: -275.722209 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -78.306 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: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -934.539366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.539366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.539366 (E_RNA) where: Base-Base interactions energy: -655.876 where: short stacking energy: -299.139 Base-Backbone interact. energy: -0.807 local terms energy: -277.856284 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -87.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -879.835990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.835990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.835990 (E_RNA) where: Base-Base interactions energy: -617.585 where: short stacking energy: -268.634 Base-Backbone interact. energy: -1.531 local terms energy: -260.719454 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -861.904144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.904144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.904144 (E_RNA) where: Base-Base interactions energy: -616.810 where: short stacking energy: -244.866 Base-Backbone interact. energy: -1.141 local terms energy: -243.952902 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -803.224744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.224744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.224744 (E_RNA) where: Base-Base interactions energy: -557.306 where: short stacking energy: -262.440 Base-Backbone interact. energy: -0.411 local terms energy: -245.507583 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -783.618971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.618971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.618971 (E_RNA) where: Base-Base interactions energy: -538.180 where: short stacking energy: -228.924 Base-Backbone interact. energy: -0.730 local terms energy: -244.709570 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -643.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.989012 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -188.205 Base-Backbone interact. energy: 0.825 local terms energy: -210.560730 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -39.756 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -613.019884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.019884 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.224 local terms energy: -201.047073 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -33.561 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -514.944469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944469 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.520 local terms energy: -169.834268 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -27.994 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -985.676897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.676897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.676897 (E_RNA) where: Base-Base interactions energy: -678.797 where: short stacking energy: -302.039 Base-Backbone interact. energy: -2.403 local terms energy: -304.476370 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -945.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.455717 (E_RNA) where: Base-Base interactions energy: -653.508 where: short stacking energy: -292.848 Base-Backbone interact. energy: -0.270 local terms energy: -291.677701 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -81.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -948.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.928755 (E_RNA) where: Base-Base interactions energy: -667.658 where: short stacking energy: -284.152 Base-Backbone interact. energy: -0.718 local terms energy: -280.553082 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -80.528 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -873.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.966271 (E_RNA) where: Base-Base interactions energy: -613.127 where: short stacking energy: -256.164 Base-Backbone interact. energy: -1.797 local terms energy: -259.042600 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -68.931 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -855.304858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.304858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.304858 (E_RNA) where: Base-Base interactions energy: -594.142 where: short stacking energy: -260.875 Base-Backbone interact. energy: -2.419 local terms energy: -258.743762 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -797.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017594 (E_RNA) where: Base-Base interactions energy: -554.403 where: short stacking energy: -245.696 Base-Backbone interact. energy: -0.952 local terms energy: -241.662915 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -62.842 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -767.195221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.195221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.195221 (E_RNA) where: Base-Base interactions energy: -536.200 where: short stacking energy: -237.399 Base-Backbone interact. energy: 0.101 local terms energy: -231.096049 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -60.796 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -674.133393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.133393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.133393 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -197.413 Base-Backbone interact. energy: 0.196 local terms energy: -211.474197 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -40.885 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -613.858876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.858876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.858876 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -173.188 Base-Backbone interact. energy: 1.746 local terms energy: -198.140666 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -37.198 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -556.123068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123068 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -166.031 Base-Backbone interact. energy: 3.022 local terms energy: -191.292372 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -34.171 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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -984.895205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.895205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.895205 (E_RNA) where: Base-Base interactions energy: -686.704 where: short stacking energy: -298.917 Base-Backbone interact. energy: -0.594 local terms energy: -297.596934 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -83.921 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -952.709909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.709909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.709909 (E_RNA) where: Base-Base interactions energy: -654.464 where: short stacking energy: -296.210 Base-Backbone interact. energy: -1.427 local terms energy: -296.819290 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -932.956705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.956705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.956705 (E_RNA) where: Base-Base interactions energy: -670.246 where: short stacking energy: -291.356 Base-Backbone interact. energy: -1.221 local terms energy: -261.489335 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -71.742 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: 476 Temperature: 1.050000 Total energy: -852.179182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.179182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.179182 (E_RNA) where: Base-Base interactions energy: -589.342 where: short stacking energy: -244.766 Base-Backbone interact. energy: -1.094 local terms energy: -261.743491 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -883.880519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.880519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.880519 (E_RNA) where: Base-Base interactions energy: -618.817 where: short stacking energy: -258.928 Base-Backbone interact. energy: -0.501 local terms energy: -264.561718 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -70.649 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -771.527781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.527781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.527781 (E_RNA) where: Base-Base interactions energy: -529.865 where: short stacking energy: -223.722 Base-Backbone interact. energy: -0.450 local terms energy: -241.212476 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -797.298314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.298314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.298314 (E_RNA) where: Base-Base interactions energy: -551.322 where: short stacking energy: -240.448 Base-Backbone interact. energy: 0.334 local terms energy: -246.310414 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -64.970 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: 476 Temperature: 1.250000 Total energy: -637.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833133 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -182.254 Base-Backbone interact. energy: 0.061 local terms energy: -218.647912 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -45.989 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: 476 Temperature: 1.300000 Total energy: -613.523736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523736 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -181.947 Base-Backbone interact. energy: -1.294 local terms energy: -174.756806 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -528.748915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748915 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.896 local terms energy: -181.787402 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -28.649 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -987.536185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.536185 (E_RNA) where: Base-Base interactions energy: -679.014 where: short stacking energy: -309.120 Base-Backbone interact. energy: -2.190 local terms energy: -306.332904 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -93.300 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -942.883924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.883924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.883924 (E_RNA) where: Base-Base interactions energy: -674.547 where: short stacking energy: -274.588 Base-Backbone interact. energy: -0.332 local terms energy: -268.004125 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -935.214548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.214548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.214548 (E_RNA) where: Base-Base interactions energy: -638.591 where: short stacking energy: -277.266 Base-Backbone interact. energy: -0.699 local terms energy: -295.924010 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -906.350616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.350616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.350616 (E_RNA) where: Base-Base interactions energy: -651.083 where: short stacking energy: -279.832 Base-Backbone interact. energy: -1.174 local terms energy: -254.093484 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -861.978356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.978356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.978356 (E_RNA) where: Base-Base interactions energy: -610.626 where: short stacking energy: -259.865 Base-Backbone interact. energy: -1.130 local terms energy: -250.222165 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -67.250 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: 477 Temperature: 1.150000 Total energy: -786.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.704892 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -236.270 Base-Backbone interact. energy: -1.200 local terms energy: -250.767351 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -801.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.236889 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -237.448 Base-Backbone interact. energy: -0.266 local terms energy: -252.269283 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -695.749313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.749313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749313 (E_RNA) where: Base-Base interactions energy: -473.964 where: short stacking energy: -196.755 Base-Backbone interact. energy: -1.216 local terms energy: -220.568906 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -42.924 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -601.615531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615531 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -166.140 Base-Backbone interact. energy: -1.817 local terms energy: -182.721734 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -512.606589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.606589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606589 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -144.099 Base-Backbone interact. energy: -1.678 local terms energy: -175.668408 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -28.072 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -977.676770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.676770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.676770 (E_RNA) where: Base-Base interactions energy: -683.119 where: short stacking energy: -299.839 Base-Backbone interact. energy: -1.341 local terms energy: -293.216657 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -983.060668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.060668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.060668 (E_RNA) where: Base-Base interactions energy: -690.108 where: short stacking energy: -283.985 Base-Backbone interact. energy: -0.217 local terms energy: -292.736065 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -86.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -942.421871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.421871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.421871 (E_RNA) where: Base-Base interactions energy: -657.880 where: short stacking energy: -283.020 Base-Backbone interact. energy: 1.607 local terms energy: -286.148283 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -888.341251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.341251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.341251 (E_RNA) where: Base-Base interactions energy: -644.067 where: short stacking energy: -273.072 Base-Backbone interact. energy: -1.643 local terms energy: -242.630694 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -866.430646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.430646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.430646 (E_RNA) where: Base-Base interactions energy: -596.175 where: short stacking energy: -251.671 Base-Backbone interact. energy: -1.106 local terms energy: -269.149311 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -804.673354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.673354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.673354 (E_RNA) where: Base-Base interactions energy: -548.235 where: short stacking energy: -246.454 Base-Backbone interact. energy: -0.790 local terms energy: -255.648520 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -799.746017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.746017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.746017 (E_RNA) where: Base-Base interactions energy: -568.343 where: short stacking energy: -239.635 Base-Backbone interact. energy: 0.304 local terms energy: -231.706689 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -674.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.311485 (E_RNA) where: Base-Base interactions energy: -456.942 where: short stacking energy: -193.660 Base-Backbone interact. energy: -1.089 local terms energy: -216.281066 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -47.163 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -616.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.468000 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -178.169 Base-Backbone interact. energy: -2.030 local terms energy: -196.174133 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -546.491718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491718 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -151.307 Base-Backbone interact. energy: 2.469 local terms energy: -194.594407 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -976.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.293537 (E_RNA) where: Base-Base interactions energy: -677.526 where: short stacking energy: -302.017 Base-Backbone interact. energy: -1.684 local terms energy: -297.084199 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -978.135543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.135543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.135543 (E_RNA) where: Base-Base interactions energy: -687.126 where: short stacking energy: -295.339 Base-Backbone interact. energy: 5.034 local terms energy: -296.044168 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -83.994 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -932.736504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.736504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.736504 (E_RNA) where: Base-Base interactions energy: -651.989 where: short stacking energy: -288.796 Base-Backbone interact. energy: -1.268 local terms energy: -279.479656 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -87.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -877.714429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.714429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.714429 (E_RNA) where: Base-Base interactions energy: -623.912 where: short stacking energy: -279.253 Base-Backbone interact. energy: -0.342 local terms energy: -253.460597 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -865.807482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.807482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.807482 (E_RNA) where: Base-Base interactions energy: -596.539 where: short stacking energy: -247.607 Base-Backbone interact. energy: -1.382 local terms energy: -267.885926 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -814.156412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.156412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.156412 (E_RNA) where: Base-Base interactions energy: -579.498 where: short stacking energy: -245.440 Base-Backbone interact. energy: -0.586 local terms energy: -234.072667 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -67.673 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -750.350067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.350067 (E_RNA) where: Base-Base interactions energy: -517.258 where: short stacking energy: -228.448 Base-Backbone interact. energy: -0.294 local terms energy: -232.797345 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -653.286416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.286416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.286416 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -212.719 Base-Backbone interact. energy: -1.299 local terms energy: -193.222329 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -660.885143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.885143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.885143 (E_RNA) where: Base-Base interactions energy: -471.703 where: short stacking energy: -195.744 Base-Backbone interact. energy: -1.413 local terms energy: -187.769042 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -547.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632608 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -162.874 Base-Backbone interact. energy: 0.634 local terms energy: -189.070037 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -992.887994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.887994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.887994 (E_RNA) where: Base-Base interactions energy: -702.216 where: short stacking energy: -303.296 Base-Backbone interact. energy: -1.750 local terms energy: -288.922289 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -84.752 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -955.139400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.139400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.139400 (E_RNA) where: Base-Base interactions energy: -678.165 where: short stacking energy: -301.749 Base-Backbone interact. energy: -1.107 local terms energy: -275.867302 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -924.399444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.399444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.399444 (E_RNA) where: Base-Base interactions energy: -665.362 where: short stacking energy: -290.905 Base-Backbone interact. energy: -3.026 local terms energy: -256.011688 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -873.725675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.725675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.725675 (E_RNA) where: Base-Base interactions energy: -620.851 where: short stacking energy: -266.628 Base-Backbone interact. energy: -0.008 local terms energy: -252.866724 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -68.019 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -887.990256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.990256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990256 (E_RNA) where: Base-Base interactions energy: -623.575 where: short stacking energy: -247.100 Base-Backbone interact. energy: -1.268 local terms energy: -263.147457 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -57.663 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: 480 Temperature: 1.150000 Total energy: -805.714936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.714936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.714936 (E_RNA) where: Base-Base interactions energy: -566.258 where: short stacking energy: -237.361 Base-Backbone interact. energy: -0.144 local terms energy: -239.312934 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -791.383007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.383007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.383007 (E_RNA) where: Base-Base interactions energy: -540.032 where: short stacking energy: -240.159 Base-Backbone interact. energy: -1.573 local terms energy: -249.778049 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -637.213470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.213470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.213470 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -188.288 Base-Backbone interact. energy: 0.732 local terms energy: -197.795011 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -553.352467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352467 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.161 local terms energy: -185.325795 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -607.867614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867614 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -174.938 Base-Backbone interact. energy: 0.994 local terms energy: -185.691677 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -986.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.423030 (E_RNA) where: Base-Base interactions energy: -710.076 where: short stacking energy: -298.602 Base-Backbone interact. energy: -1.681 local terms energy: -274.666034 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -78.981 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -950.728606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.728606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.728606 (E_RNA) where: Base-Base interactions energy: -651.774 where: short stacking energy: -277.875 Base-Backbone interact. energy: -0.190 local terms energy: -298.764722 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -87.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -921.869415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.869415 (E_RNA) where: Base-Base interactions energy: -635.032 where: short stacking energy: -277.868 Base-Backbone interact. energy: -1.620 local terms energy: -285.216726 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -81.683 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -893.694273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.694273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.694273 (E_RNA) where: Base-Base interactions energy: -644.599 where: short stacking energy: -270.224 Base-Backbone interact. energy: -1.311 local terms energy: -247.784209 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -72.244 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -843.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.220541 (E_RNA) where: Base-Base interactions energy: -592.736 where: short stacking energy: -238.238 Base-Backbone interact. energy: 0.531 local terms energy: -251.015752 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -60.658 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -798.970220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.970220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.970220 (E_RNA) where: Base-Base interactions energy: -557.657 where: short stacking energy: -235.902 Base-Backbone interact. energy: -1.698 local terms energy: -239.615313 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -796.973339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.973339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.973339 (E_RNA) where: Base-Base interactions energy: -545.292 where: short stacking energy: -240.062 Base-Backbone interact. energy: -0.908 local terms energy: -250.773676 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -641.820754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.820754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.820754 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -185.035 Base-Backbone interact. energy: 0.322 local terms energy: -198.995701 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.893 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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -558.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209542 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.678 local terms energy: -183.681956 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -31.369 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: 481 Temperature: 1.350000 Total energy: -633.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.064848 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -184.569 Base-Backbone interact. energy: -0.925 local terms energy: -173.590272 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -988.391923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.391923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.391923 (E_RNA) where: Base-Base interactions energy: -704.348 where: short stacking energy: -298.738 Base-Backbone interact. energy: -1.035 local terms energy: -283.008852 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -86.489 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -947.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.149144 (E_RNA) where: Base-Base interactions energy: -656.865 where: short stacking energy: -286.581 Base-Backbone interact. energy: -1.078 local terms energy: -289.205897 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -940.827416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.827416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.827416 (E_RNA) where: Base-Base interactions energy: -651.643 where: short stacking energy: -281.418 Base-Backbone interact. energy: -0.239 local terms energy: -288.945430 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -82.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -883.684847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.684847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.684847 (E_RNA) where: Base-Base interactions energy: -631.045 where: short stacking energy: -257.100 Base-Backbone interact. energy: 0.557 local terms energy: -253.196536 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -849.857687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.857687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.857687 (E_RNA) where: Base-Base interactions energy: -611.745 where: short stacking energy: -247.925 Base-Backbone interact. energy: -1.457 local terms energy: -236.654879 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -776.906053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.906053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.906053 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -233.247 Base-Backbone interact. energy: -0.353 local terms energy: -244.995265 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -810.971852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.971852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.971852 (E_RNA) where: Base-Base interactions energy: -568.985 where: short stacking energy: -256.046 Base-Backbone interact. energy: 0.743 local terms energy: -242.729910 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -73.264 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -634.286769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.286769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.286769 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -189.023 Base-Backbone interact. energy: 0.423 local terms energy: -207.121711 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -685.840446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.840446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.840446 (E_RNA) where: Base-Base interactions energy: -462.267 where: short stacking energy: -198.551 Base-Backbone interact. energy: -1.503 local terms energy: -222.070850 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -50.034 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: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -544.008803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008803 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -165.199 Base-Backbone interact. energy: -1.904 local terms energy: -190.490763 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -987.740576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.740576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.740576 (E_RNA) where: Base-Base interactions energy: -718.579 where: short stacking energy: -297.944 Base-Backbone interact. energy: -1.615 local terms energy: -267.546947 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -81.254 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -964.621937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.621937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.621937 (E_RNA) where: Base-Base interactions energy: -677.808 where: short stacking energy: -301.153 Base-Backbone interact. energy: -0.173 local terms energy: -286.641533 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -934.014844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.014844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.014844 (E_RNA) where: Base-Base interactions energy: -660.990 where: short stacking energy: -278.338 Base-Backbone interact. energy: -0.521 local terms energy: -272.504086 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -879.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.370096 (E_RNA) where: Base-Base interactions energy: -612.022 where: short stacking energy: -252.538 Base-Backbone interact. energy: -0.271 local terms energy: -267.077470 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -851.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.662127 (E_RNA) where: Base-Base interactions energy: -599.352 where: short stacking energy: -258.662 Base-Backbone interact. energy: -2.266 local terms energy: -250.043966 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -827.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.591491 (E_RNA) where: Base-Base interactions energy: -566.162 where: short stacking energy: -233.617 Base-Backbone interact. energy: -0.901 local terms energy: -260.528699 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -784.897075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.897075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.897075 (E_RNA) where: Base-Base interactions energy: -546.918 where: short stacking energy: -229.291 Base-Backbone interact. energy: -0.838 local terms energy: -237.141690 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -697.055771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.055771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.055771 (E_RNA) where: Base-Base interactions energy: -480.315 where: short stacking energy: -213.322 Base-Backbone interact. energy: 0.384 local terms energy: -217.125050 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -54.650 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -609.978688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978688 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -168.251 Base-Backbone interact. energy: -2.665 local terms energy: -206.491221 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -516.224045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.224045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.224045 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -143.460 Base-Backbone interact. energy: -1.150 local terms energy: -186.214091 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -980.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.221065 (E_RNA) where: Base-Base interactions energy: -701.292 where: short stacking energy: -289.682 Base-Backbone interact. energy: -1.788 local terms energy: -277.140816 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -958.427036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.427036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.427036 (E_RNA) where: Base-Base interactions energy: -666.822 where: short stacking energy: -286.206 Base-Backbone interact. energy: 0.590 local terms energy: -292.195010 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -935.108844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.108844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.108844 (E_RNA) where: Base-Base interactions energy: -656.043 where: short stacking energy: -284.209 Base-Backbone interact. energy: -0.948 local terms energy: -278.117545 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -77.853 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -901.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.842116 (E_RNA) where: Base-Base interactions energy: -647.431 where: short stacking energy: -273.057 Base-Backbone interact. energy: -0.494 local terms energy: -253.916981 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -866.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.654875 (E_RNA) where: Base-Base interactions energy: -612.584 where: short stacking energy: -246.525 Base-Backbone interact. energy: -1.183 local terms energy: -252.887694 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -60.246 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -827.407437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.407437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.407437 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -249.768 Base-Backbone interact. energy: 0.177 local terms energy: -253.530582 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -692.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.763283 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -209.691 Base-Backbone interact. energy: -1.109 local terms energy: -213.273624 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -738.482667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.482667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.482667 (E_RNA) where: Base-Base interactions energy: -520.854 where: short stacking energy: -219.489 Base-Backbone interact. energy: -0.653 local terms energy: -216.976420 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -52.637 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: 484 Temperature: 1.300000 Total energy: -639.837775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.837775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.837775 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -201.900 Base-Backbone interact. energy: -0.265 local terms energy: -228.643985 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -539.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981755 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -170.504 Base-Backbone interact. energy: -1.007 local terms energy: -174.569263 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -979.479965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.479965 (E_RNA) where: Base-Base interactions energy: -688.487 where: short stacking energy: -290.733 Base-Backbone interact. energy: 1.243 local terms energy: -292.236405 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -74.581 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: 485 Temperature: 0.950000 Total energy: -945.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.603769 (E_RNA) where: Base-Base interactions energy: -656.661 where: short stacking energy: -287.719 Base-Backbone interact. energy: -0.837 local terms energy: -288.105730 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -81.746 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -935.866259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.866259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.866259 (E_RNA) where: Base-Base interactions energy: -654.915 where: short stacking energy: -288.447 Base-Backbone interact. energy: -0.534 local terms energy: -280.417236 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -868.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.525603 (E_RNA) where: Base-Base interactions energy: -627.339 where: short stacking energy: -259.632 Base-Backbone interact. energy: -0.669 local terms energy: -240.517859 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -850.982883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.982883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.982883 (E_RNA) where: Base-Base interactions energy: -596.244 where: short stacking energy: -241.080 Base-Backbone interact. energy: -1.507 local terms energy: -253.232554 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -803.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.564821 (E_RNA) where: Base-Base interactions energy: -552.092 where: short stacking energy: -222.813 Base-Backbone interact. energy: -0.404 local terms energy: -251.068393 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -697.031709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.031709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.031709 (E_RNA) where: Base-Base interactions energy: -492.795 where: short stacking energy: -198.148 Base-Backbone interact. energy: 0.556 local terms energy: -204.792728 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -46.027 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -746.420919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.420919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.420919 (E_RNA) where: Base-Base interactions energy: -518.110 where: short stacking energy: -234.817 Base-Backbone interact. energy: -0.634 local terms energy: -227.676607 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -56.672 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -657.646016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.646016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.646016 (E_RNA) where: Base-Base interactions energy: -464.004 where: short stacking energy: -196.473 Base-Backbone interact. energy: -0.737 local terms energy: -192.904688 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -537.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828038 (E_RNA) where: Base-Base interactions energy: -348.561 where: short stacking energy: -140.038 Base-Backbone interact. energy: 0.984 local terms energy: -190.251692 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -975.131249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.131249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.131249 (E_RNA) where: Base-Base interactions energy: -691.526 where: short stacking energy: -290.608 Base-Backbone interact. energy: -1.342 local terms energy: -282.263769 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -77.431 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: 486 Temperature: 0.950000 Total energy: -942.599999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.599999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.599999 (E_RNA) where: Base-Base interactions energy: -666.886 where: short stacking energy: -298.647 Base-Backbone interact. energy: -0.276 local terms energy: -275.438496 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.188 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -964.924135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.924135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.924135 (E_RNA) where: Base-Base interactions energy: -677.515 where: short stacking energy: -287.567 Base-Backbone interact. energy: -0.624 local terms energy: -286.785569 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -80.551 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -890.801102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.801102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.801102 (E_RNA) where: Base-Base interactions energy: -633.257 where: short stacking energy: -258.746 Base-Backbone interact. energy: -0.070 local terms energy: -257.474044 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -834.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.668812 (E_RNA) where: Base-Base interactions energy: -585.434 where: short stacking energy: -237.135 Base-Backbone interact. energy: -0.737 local terms energy: -248.497370 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -60.738 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -802.470391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.470391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.470391 (E_RNA) where: Base-Base interactions energy: -573.507 where: short stacking energy: -249.365 Base-Backbone interact. energy: 0.992 local terms energy: -229.955541 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -736.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.431267 (E_RNA) where: Base-Base interactions energy: -493.203 where: short stacking energy: -217.502 Base-Backbone interact. energy: -1.001 local terms energy: -242.226828 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -734.147945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.147945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.147945 (E_RNA) where: Base-Base interactions energy: -493.413 where: short stacking energy: -226.037 Base-Backbone interact. energy: -0.630 local terms energy: -240.104255 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -59.375 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -670.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.928381 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -195.739 Base-Backbone interact. energy: 0.489 local terms energy: -224.184430 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -570.222602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222602 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -170.714 Base-Backbone interact. energy: 0.534 local terms energy: -196.239576 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -991.322763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.322763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.322763 (E_RNA) where: Base-Base interactions energy: -687.867 where: short stacking energy: -286.134 Base-Backbone interact. energy: -0.564 local terms energy: -302.891437 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -82.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -950.748679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.748679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.748679 (E_RNA) where: Base-Base interactions energy: -661.603 where: short stacking energy: -275.800 Base-Backbone interact. energy: -1.087 local terms energy: -288.058853 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -945.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.170133 (E_RNA) where: Base-Base interactions energy: -673.110 where: short stacking energy: -302.338 Base-Backbone interact. energy: -1.257 local terms energy: -270.803147 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -82.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -859.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.687559 (E_RNA) where: Base-Base interactions energy: -613.916 where: short stacking energy: -271.962 Base-Backbone interact. energy: -1.457 local terms energy: -244.313762 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -861.571012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.571012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.571012 (E_RNA) where: Base-Base interactions energy: -607.315 where: short stacking energy: -253.121 Base-Backbone interact. energy: -0.741 local terms energy: -253.514903 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -841.361641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.361641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.361641 (E_RNA) where: Base-Base interactions energy: -574.700 where: short stacking energy: -253.631 Base-Backbone interact. energy: -0.557 local terms energy: -266.105036 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -733.116778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.116778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.116778 (E_RNA) where: Base-Base interactions energy: -500.793 where: short stacking energy: -209.089 Base-Backbone interact. energy: -1.216 local terms energy: -231.108118 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -699.718988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.718988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.718988 (E_RNA) where: Base-Base interactions energy: -485.832 where: short stacking energy: -203.508 Base-Backbone interact. energy: 0.142 local terms energy: -214.029203 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -628.343171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.343171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.343171 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -175.425 Base-Backbone interact. energy: -1.084 local terms energy: -203.451172 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -526.938343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938343 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -151.346 Base-Backbone interact. energy: 0.159 local terms energy: -184.416563 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -996.880415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.880415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.880415 (E_RNA) where: Base-Base interactions energy: -704.069 where: short stacking energy: -307.752 Base-Backbone interact. energy: 5.463 local terms energy: -298.273884 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -86.222 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -961.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.485851 (E_RNA) where: Base-Base interactions energy: -673.442 where: short stacking energy: -280.676 Base-Backbone interact. energy: 0.216 local terms energy: -288.259877 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -918.761735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.761735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.761735 (E_RNA) where: Base-Base interactions energy: -645.580 where: short stacking energy: -277.800 Base-Backbone interact. energy: 0.959 local terms energy: -274.140591 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -850.019569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.019569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.019569 (E_RNA) where: Base-Base interactions energy: -594.582 where: short stacking energy: -249.452 Base-Backbone interact. energy: 0.565 local terms energy: -256.003212 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -69.317 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -860.075067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.075067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.075067 (E_RNA) where: Base-Base interactions energy: -591.531 where: short stacking energy: -268.980 Base-Backbone interact. energy: 0.042 local terms energy: -268.586191 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -77.039 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -854.009726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.009726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.009726 (E_RNA) where: Base-Base interactions energy: -607.629 where: short stacking energy: -243.299 Base-Backbone interact. energy: 1.091 local terms energy: -247.471889 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -694.157807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.157807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.157807 (E_RNA) where: Base-Base interactions energy: -473.869 where: short stacking energy: -195.809 Base-Backbone interact. energy: -0.254 local terms energy: -220.034334 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -46.135 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -703.270212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.270212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.270212 (E_RNA) where: Base-Base interactions energy: -479.575 where: short stacking energy: -200.335 Base-Backbone interact. energy: -0.926 local terms energy: -222.769300 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -50.447 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -582.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077285 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -180.425 Base-Backbone interact. energy: -0.174 local terms energy: -204.557760 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -545.144344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.144344 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -153.851 Base-Backbone interact. energy: 0.779 local terms energy: -202.613446 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -31.837 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -994.094906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.094906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.094906 (E_RNA) where: Base-Base interactions energy: -698.572 where: short stacking energy: -298.541 Base-Backbone interact. energy: -0.252 local terms energy: -295.271261 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -958.822000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.822000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.822000 (E_RNA) where: Base-Base interactions energy: -672.003 where: short stacking energy: -278.286 Base-Backbone interact. energy: -1.826 local terms energy: -284.993439 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -928.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.175694 (E_RNA) where: Base-Base interactions energy: -656.645 where: short stacking energy: -285.306 Base-Backbone interact. energy: -0.212 local terms energy: -271.318691 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -79.817 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -860.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.553300 (E_RNA) where: Base-Base interactions energy: -600.381 where: short stacking energy: -258.664 Base-Backbone interact. energy: -0.496 local terms energy: -259.676189 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -831.950243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.950243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.950243 (E_RNA) where: Base-Base interactions energy: -588.754 where: short stacking energy: -229.332 Base-Backbone interact. energy: -1.845 local terms energy: -241.351448 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -875.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.152389 (E_RNA) where: Base-Base interactions energy: -623.661 where: short stacking energy: -260.637 Base-Backbone interact. energy: -0.777 local terms energy: -250.713683 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -725.224187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.224187 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -211.658 Base-Backbone interact. energy: -2.389 local terms energy: -226.149704 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -690.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.895909 (E_RNA) where: Base-Base interactions energy: -483.982 where: short stacking energy: -193.043 Base-Backbone interact. energy: -1.184 local terms energy: -205.730096 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -579.113377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113377 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -179.962 Base-Backbone interact. energy: -1.422 local terms energy: -201.489222 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -528.312582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312582 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.936 local terms energy: -194.247010 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -984.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.237897 (E_RNA) where: Base-Base interactions energy: -693.677 where: short stacking energy: -284.894 Base-Backbone interact. energy: -0.865 local terms energy: -289.696089 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -951.364973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.364973 (E_RNA) where: Base-Base interactions energy: -668.423 where: short stacking energy: -293.811 Base-Backbone interact. energy: 0.542 local terms energy: -283.483820 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -947.937165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.937165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.937165 (E_RNA) where: Base-Base interactions energy: -671.266 where: short stacking energy: -295.707 Base-Backbone interact. energy: 0.175 local terms energy: -276.845907 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -861.609496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.609496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.609496 (E_RNA) where: Base-Base interactions energy: -605.278 where: short stacking energy: -259.127 Base-Backbone interact. energy: -1.844 local terms energy: -254.487671 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -846.183797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.183797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.183797 (E_RNA) where: Base-Base interactions energy: -598.315 where: short stacking energy: -237.572 Base-Backbone interact. energy: -0.695 local terms energy: -247.174114 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -810.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.161449 (E_RNA) where: Base-Base interactions energy: -575.937 where: short stacking energy: -236.686 Base-Backbone interact. energy: 0.062 local terms energy: -234.286341 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -735.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721405 (E_RNA) where: Base-Base interactions energy: -498.353 where: short stacking energy: -236.983 Base-Backbone interact. energy: -0.272 local terms energy: -237.096057 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -673.163113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.163113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.163113 (E_RNA) where: Base-Base interactions energy: -463.803 where: short stacking energy: -207.926 Base-Backbone interact. energy: -0.325 local terms energy: -209.035419 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -558.875611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875611 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -164.388 Base-Backbone interact. energy: 0.120 local terms energy: -186.250064 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -545.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644176 (E_RNA) where: Base-Base interactions energy: -353.878 where: short stacking energy: -151.084 Base-Backbone interact. energy: 1.438 local terms energy: -193.204390 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -988.166907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.166907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.166907 (E_RNA) where: Base-Base interactions energy: -700.383 where: short stacking energy: -290.273 Base-Backbone interact. energy: -0.719 local terms energy: -287.065638 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -75.896 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -951.391517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.391517 (E_RNA) where: Base-Base interactions energy: -663.062 where: short stacking energy: -290.473 Base-Backbone interact. energy: -0.057 local terms energy: -288.272251 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -930.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.764173 (E_RNA) where: Base-Base interactions energy: -670.755 where: short stacking energy: -280.282 Base-Backbone interact. energy: -0.244 local terms energy: -259.765046 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -77.892 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -870.285927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.285927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.285927 (E_RNA) where: Base-Base interactions energy: -617.466 where: short stacking energy: -257.009 Base-Backbone interact. energy: -0.914 local terms energy: -251.905947 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -842.586177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.586177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.586177 (E_RNA) where: Base-Base interactions energy: -591.354 where: short stacking energy: -270.772 Base-Backbone interact. energy: -1.693 local terms energy: -249.540008 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -810.898583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.898583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.898583 (E_RNA) where: Base-Base interactions energy: -598.052 where: short stacking energy: -246.499 Base-Backbone interact. energy: 0.608 local terms energy: -213.453992 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -739.294923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.294923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.294923 (E_RNA) where: Base-Base interactions energy: -508.548 where: short stacking energy: -223.365 Base-Backbone interact. energy: -0.799 local terms energy: -229.947549 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -703.482910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.482910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.482910 (E_RNA) where: Base-Base interactions energy: -490.271 where: short stacking energy: -210.130 Base-Backbone interact. energy: -1.196 local terms energy: -212.015794 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -587.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005428 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -170.488 Base-Backbone interact. energy: 0.848 local terms energy: -197.379715 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -497.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747426 (E_RNA) where: Base-Base interactions energy: -307.384 where: short stacking energy: -140.539 Base-Backbone interact. energy: 1.365 local terms energy: -191.728380 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -994.661954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.661954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.661954 (E_RNA) where: Base-Base interactions energy: -705.578 where: short stacking energy: -292.449 Base-Backbone interact. energy: -1.237 local terms energy: -287.847029 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -75.924 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: 492 Temperature: 0.950000 Total energy: -939.618275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.618275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.618275 (E_RNA) where: Base-Base interactions energy: -668.956 where: short stacking energy: -299.237 Base-Backbone interact. energy: -1.235 local terms energy: -269.427573 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -930.829760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.829760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.829760 (E_RNA) where: Base-Base interactions energy: -647.551 where: short stacking energy: -284.660 Base-Backbone interact. energy: -0.217 local terms energy: -283.061374 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -76.803 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: 492 Temperature: 1.050000 Total energy: -882.673868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.673868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.673868 (E_RNA) where: Base-Base interactions energy: -617.840 where: short stacking energy: -254.918 Base-Backbone interact. energy: -0.205 local terms energy: -264.628823 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -850.896878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.896878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.896878 (E_RNA) where: Base-Base interactions energy: -581.922 where: short stacking energy: -243.118 Base-Backbone interact. energy: -1.342 local terms energy: -267.632844 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -67.383 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: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -827.486643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.486643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.486643 (E_RNA) where: Base-Base interactions energy: -582.030 where: short stacking energy: -253.487 Base-Backbone interact. energy: -1.498 local terms energy: -243.958989 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -68.195 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: 492 Temperature: 1.200000 Total energy: -745.722435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.722435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.722435 (E_RNA) where: Base-Base interactions energy: -514.389 where: short stacking energy: -240.128 Base-Backbone interact. energy: -1.419 local terms energy: -229.913999 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -59.515 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: 492 Temperature: 1.250000 Total energy: -639.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.576564 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -177.784 Base-Backbone interact. energy: -1.170 local terms energy: -199.301667 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -606.700235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.700235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700235 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.700 local terms energy: -204.307134 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -522.777884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.777884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777884 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.289 local terms energy: -186.102517 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -33.405 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -990.755758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.755758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.755758 (E_RNA) where: Base-Base interactions energy: -703.680 where: short stacking energy: -291.468 Base-Backbone interact. energy: -1.201 local terms energy: -285.875484 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -969.481156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.481156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.481156 (E_RNA) where: Base-Base interactions energy: -691.755 where: short stacking energy: -296.606 Base-Backbone interact. energy: -1.792 local terms energy: -275.934325 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -82.526 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -924.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.862878 (E_RNA) where: Base-Base interactions energy: -661.766 where: short stacking energy: -281.491 Base-Backbone interact. energy: 0.446 local terms energy: -263.542768 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -872.245851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.245851 (E_RNA) where: Base-Base interactions energy: -612.680 where: short stacking energy: -259.811 Base-Backbone interact. energy: -0.985 local terms energy: -258.580935 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -876.117082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.117082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.117082 (E_RNA) where: Base-Base interactions energy: -614.941 where: short stacking energy: -274.060 Base-Backbone interact. energy: -0.567 local terms energy: -260.608687 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -811.575941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.575941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.575941 (E_RNA) where: Base-Base interactions energy: -578.942 where: short stacking energy: -236.803 Base-Backbone interact. energy: -0.952 local terms energy: -231.681950 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -736.485939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.485939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.485939 (E_RNA) where: Base-Base interactions energy: -492.433 where: short stacking energy: -224.882 Base-Backbone interact. energy: -1.071 local terms energy: -242.981809 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -642.150361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.150361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.150361 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -186.603 Base-Backbone interact. energy: -1.295 local terms energy: -185.969529 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -604.824678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.824678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.824678 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -171.165 Base-Backbone interact. energy: -1.715 local terms energy: -179.976242 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -545.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327714 (E_RNA) where: Base-Base interactions energy: -364.762 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.713 local terms energy: -179.852258 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -970.524712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.524712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.524712 (E_RNA) where: Base-Base interactions energy: -679.986 where: short stacking energy: -300.168 Base-Backbone interact. energy: -1.763 local terms energy: -288.776133 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -82.625 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -960.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.200728 (E_RNA) where: Base-Base interactions energy: -692.849 where: short stacking energy: -292.105 Base-Backbone interact. energy: -0.240 local terms energy: -267.111894 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -922.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.622171 (E_RNA) where: Base-Base interactions energy: -644.855 where: short stacking energy: -286.316 Base-Backbone interact. energy: 1.806 local terms energy: -279.573273 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -80.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -850.632572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.632572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.632572 (E_RNA) where: Base-Base interactions energy: -603.086 where: short stacking energy: -256.934 Base-Backbone interact. energy: 0.685 local terms energy: -248.231179 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -886.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.781746 (E_RNA) where: Base-Base interactions energy: -633.716 where: short stacking energy: -262.675 Base-Backbone interact. energy: -1.468 local terms energy: -251.597178 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -843.360329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.360329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.360329 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -244.846 Base-Backbone interact. energy: -1.618 local terms energy: -245.060397 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -708.922716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.922716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.922716 (E_RNA) where: Base-Base interactions energy: -489.253 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.388 local terms energy: -219.281691 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -660.650527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.650527 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -183.341 Base-Backbone interact. energy: -1.095 local terms energy: -214.885180 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -632.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.269887 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -187.220 Base-Backbone interact. energy: 0.073 local terms energy: -201.614679 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -549.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840120 (E_RNA) where: Base-Base interactions energy: -366.514 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.563 local terms energy: -182.763074 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -983.987526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.987526 (E_RNA) where: Base-Base interactions energy: -700.277 where: short stacking energy: -297.901 Base-Backbone interact. energy: -0.925 local terms energy: -282.784981 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -973.405720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.405720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.405720 (E_RNA) where: Base-Base interactions energy: -687.919 where: short stacking energy: -284.517 Base-Backbone interact. energy: -1.331 local terms energy: -284.156081 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -947.532099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.532099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.532099 (E_RNA) where: Base-Base interactions energy: -675.853 where: short stacking energy: -289.954 Base-Backbone interact. energy: -0.358 local terms energy: -271.320206 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -81.328 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: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -898.374575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.374575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.374575 (E_RNA) where: Base-Base interactions energy: -636.495 where: short stacking energy: -276.493 Base-Backbone interact. energy: -0.177 local terms energy: -261.702582 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -833.978329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.978329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.978329 (E_RNA) where: Base-Base interactions energy: -573.709 where: short stacking energy: -240.540 Base-Backbone interact. energy: 0.008 local terms energy: -260.277219 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -820.154710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.154710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.154710 (E_RNA) where: Base-Base interactions energy: -589.823 where: short stacking energy: -236.029 Base-Backbone interact. energy: -0.901 local terms energy: -229.430766 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -62.134 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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -719.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.497220 (E_RNA) where: Base-Base interactions energy: -509.200 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.080 local terms energy: -210.217504 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -678.561377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.561377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.561377 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -192.213 Base-Backbone interact. energy: -1.615 local terms energy: -192.131281 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -611.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123432 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.125 local terms energy: -199.762601 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -35.853 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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -523.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382776 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.939 local terms energy: -190.051259 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -985.857735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.857735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.857735 (E_RNA) where: Base-Base interactions energy: -702.057 where: short stacking energy: -293.356 Base-Backbone interact. energy: -0.300 local terms energy: -283.500474 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -77.492 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -967.686797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.686797 (E_RNA) where: Base-Base interactions energy: -678.129 where: short stacking energy: -299.585 Base-Backbone interact. energy: -1.583 local terms energy: -287.975060 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -86.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -936.817265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.817265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817265 (E_RNA) where: Base-Base interactions energy: -661.521 where: short stacking energy: -278.186 Base-Backbone interact. energy: -1.361 local terms energy: -273.935385 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -82.259 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -897.114169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.114169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.114169 (E_RNA) where: Base-Base interactions energy: -634.068 where: short stacking energy: -268.859 Base-Backbone interact. energy: 0.378 local terms energy: -263.424332 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -834.654758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.654758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.654758 (E_RNA) where: Base-Base interactions energy: -596.875 where: short stacking energy: -258.795 Base-Backbone interact. energy: -0.610 local terms energy: -237.169489 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -837.686611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.686611 (E_RNA) where: Base-Base interactions energy: -606.980 where: short stacking energy: -249.977 Base-Backbone interact. energy: -1.247 local terms energy: -229.459555 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -679.801581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.801581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.801581 (E_RNA) where: Base-Base interactions energy: -475.301 where: short stacking energy: -176.258 Base-Backbone interact. energy: -1.222 local terms energy: -203.278512 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -33.177 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -706.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.278609 (E_RNA) where: Base-Base interactions energy: -492.260 where: short stacking energy: -210.456 Base-Backbone interact. energy: 1.950 local terms energy: -215.968483 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -632.835090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.835090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.835090 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -178.847 Base-Backbone interact. energy: -1.032 local terms energy: -205.618917 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -534.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368959 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -154.941 Base-Backbone interact. energy: -1.609 local terms energy: -195.199510 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -987.926852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.926852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.926852 (E_RNA) where: Base-Base interactions energy: -703.139 where: short stacking energy: -282.447 Base-Backbone interact. energy: -0.694 local terms energy: -284.093128 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -80.789 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -966.946904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.946904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.946904 (E_RNA) where: Base-Base interactions energy: -681.216 where: short stacking energy: -293.443 Base-Backbone interact. energy: -1.233 local terms energy: -284.498386 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -918.704489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.704489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.704489 (E_RNA) where: Base-Base interactions energy: -641.403 where: short stacking energy: -280.209 Base-Backbone interact. energy: 2.113 local terms energy: -279.414407 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -82.616 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -901.433355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.433355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.433355 (E_RNA) where: Base-Base interactions energy: -637.736 where: short stacking energy: -276.817 Base-Backbone interact. energy: -1.342 local terms energy: -262.354763 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -853.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.042135 (E_RNA) where: Base-Base interactions energy: -603.102 where: short stacking energy: -264.783 Base-Backbone interact. energy: -0.605 local terms energy: -249.334793 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -827.579931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.579931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.579931 (E_RNA) where: Base-Base interactions energy: -592.633 where: short stacking energy: -239.989 Base-Backbone interact. energy: -1.515 local terms energy: -233.431717 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -702.403615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.403615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.403615 (E_RNA) where: Base-Base interactions energy: -472.412 where: short stacking energy: -216.686 Base-Backbone interact. energy: -2.393 local terms energy: -227.599189 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -61.348 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: 497 Temperature: 1.250000 Total energy: -672.376135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.376135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.376135 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -187.820 Base-Backbone interact. energy: -0.637 local terms energy: -219.971216 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -598.526840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526840 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -185.294 Base-Backbone interact. energy: 0.039 local terms energy: -198.103931 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -534.370981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370981 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -169.767 Base-Backbone interact. energy: 1.856 local terms energy: -176.056671 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1005.522036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.522036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.522036 (E_RNA) where: Base-Base interactions energy: -708.180 where: short stacking energy: -299.474 Base-Backbone interact. energy: 0.796 local terms energy: -298.138232 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -84.796 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -959.518233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.518233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.518233 (E_RNA) where: Base-Base interactions energy: -676.206 where: short stacking energy: -294.150 Base-Backbone interact. energy: -1.690 local terms energy: -281.621748 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -952.788205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.788205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.788205 (E_RNA) where: Base-Base interactions energy: -662.686 where: short stacking energy: -275.940 Base-Backbone interact. energy: -1.141 local terms energy: -288.960812 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -87.649 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -887.951331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.951331 (E_RNA) where: Base-Base interactions energy: -629.140 where: short stacking energy: -263.809 Base-Backbone interact. energy: -1.759 local terms energy: -257.051873 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -827.167384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.167384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.167384 (E_RNA) where: Base-Base interactions energy: -586.444 where: short stacking energy: -225.521 Base-Backbone interact. energy: -0.720 local terms energy: -240.003642 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -818.187173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.187173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.187173 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -232.013 Base-Backbone interact. energy: -1.389 local terms energy: -257.428520 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -721.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.121007 (E_RNA) where: Base-Base interactions energy: -484.557 where: short stacking energy: -205.549 Base-Backbone interact. energy: -0.386 local terms energy: -236.177837 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -44.102 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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -644.510278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.510278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.510278 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -207.058 Base-Backbone interact. energy: -0.824 local terms energy: -199.488685 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -585.715372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715372 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -177.867 Base-Backbone interact. energy: 0.213 local terms energy: -170.465521 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.482 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -500.229630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.229630 (E_RNA) where: Base-Base interactions energy: -314.226 where: short stacking energy: -134.591 Base-Backbone interact. energy: 2.215 local terms energy: -188.218592 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -23.137 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: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -993.495153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.495153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.495153 (E_RNA) where: Base-Base interactions energy: -703.156 where: short stacking energy: -297.561 Base-Backbone interact. energy: -0.794 local terms energy: -289.545584 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -952.910904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.910904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.910904 (E_RNA) where: Base-Base interactions energy: -666.765 where: short stacking energy: -298.799 Base-Backbone interact. energy: -0.313 local terms energy: -285.833035 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -84.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -949.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.045194 (E_RNA) where: Base-Base interactions energy: -677.276 where: short stacking energy: -293.341 Base-Backbone interact. energy: -1.319 local terms energy: -270.449866 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -82.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -898.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.182419 (E_RNA) where: Base-Base interactions energy: -625.252 where: short stacking energy: -261.593 Base-Backbone interact. energy: -0.403 local terms energy: -272.527535 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -822.485511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.485511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.485511 (E_RNA) where: Base-Base interactions energy: -583.806 where: short stacking energy: -232.228 Base-Backbone interact. energy: -1.596 local terms energy: -237.083932 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -813.423795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423795 (E_RNA) where: Base-Base interactions energy: -574.516 where: short stacking energy: -241.022 Base-Backbone interact. energy: 0.359 local terms energy: -239.266690 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -740.462560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.462560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.462560 (E_RNA) where: Base-Base interactions energy: -505.909 where: short stacking energy: -219.893 Base-Backbone interact. energy: -0.571 local terms energy: -233.982887 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -633.760108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.760108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.760108 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -200.481 Base-Backbone interact. energy: 0.196 local terms energy: -199.923063 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -600.689855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689855 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.679 local terms energy: -205.004840 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -513.820907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820907 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -136.674 Base-Backbone interact. energy: -1.602 local terms energy: -192.008334 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -982.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.405017 (E_RNA) where: Base-Base interactions energy: -710.285 where: short stacking energy: -302.597 Base-Backbone interact. energy: -0.229 local terms energy: -271.890868 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -81.942 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -938.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.371618 (E_RNA) where: Base-Base interactions energy: -653.573 where: short stacking energy: -258.839 Base-Backbone interact. energy: -0.762 local terms energy: -284.036275 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -938.533053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.533053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.533053 (E_RNA) where: Base-Base interactions energy: -674.485 where: short stacking energy: -300.179 Base-Backbone interact. energy: -1.029 local terms energy: -263.019068 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -883.205593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.205593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.205593 (E_RNA) where: Base-Base interactions energy: -636.624 where: short stacking energy: -279.487 Base-Backbone interact. energy: -0.704 local terms energy: -245.877931 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -71.815 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -859.546025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.546025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.546025 (E_RNA) where: Base-Base interactions energy: -591.572 where: short stacking energy: -260.303 Base-Backbone interact. energy: 1.201 local terms energy: -269.174810 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -824.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.366894 (E_RNA) where: Base-Base interactions energy: -567.924 where: short stacking energy: -244.272 Base-Backbone interact. energy: -0.134 local terms energy: -256.308811 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -70.907 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: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -754.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.686030 (E_RNA) where: Base-Base interactions energy: -528.655 where: short stacking energy: -225.445 Base-Backbone interact. energy: -2.013 local terms energy: -224.018011 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -60.274 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: 500 Temperature: 1.250000 Total energy: -619.965758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.965758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.965758 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -178.749 Base-Backbone interact. energy: -0.686 local terms energy: -196.877155 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -41.030 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -624.730866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.730866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.730866 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -185.151 Base-Backbone interact. energy: -2.357 local terms energy: -179.206394 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -525.403328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403328 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -159.673 Base-Backbone interact. energy: 1.644 local terms energy: -173.827078 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1000.962068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.962068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.962068 (E_RNA) where: Base-Base interactions energy: -701.537 where: short stacking energy: -298.455 Base-Backbone interact. energy: -1.306 local terms energy: -298.118513 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -949.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.791137 (E_RNA) where: Base-Base interactions energy: -662.414 where: short stacking energy: -286.496 Base-Backbone interact. energy: -1.454 local terms energy: -285.922867 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -83.078 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: 501 Temperature: 1.000000 Total energy: -948.654566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.654566 (E_RNA) where: Base-Base interactions energy: -676.940 where: short stacking energy: -286.625 Base-Backbone interact. energy: -0.671 local terms energy: -271.043194 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -79.565 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -928.524645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.524645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.524645 (E_RNA) where: Base-Base interactions energy: -657.340 where: short stacking energy: -280.828 Base-Backbone interact. energy: -1.332 local terms energy: -269.852335 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -81.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -833.084040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.084040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.084040 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -231.608 Base-Backbone interact. energy: -1.622 local terms energy: -240.692637 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -835.896241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.896241 (E_RNA) where: Base-Base interactions energy: -575.521 where: short stacking energy: -246.514 Base-Backbone interact. energy: -0.855 local terms energy: -259.520048 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -66.678 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: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -760.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.965224 (E_RNA) where: Base-Base interactions energy: -527.192 where: short stacking energy: -249.742 Base-Backbone interact. energy: 0.270 local terms energy: -234.042421 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -76.455 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -638.426100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.426100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.426100 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.626 local terms energy: -209.759731 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -47.145 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: 501 Temperature: 1.300000 Total energy: -633.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626846 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -170.481 Base-Backbone interact. energy: 0.456 local terms energy: -207.520923 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -33.787 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -518.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141398 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.401 local terms energy: -194.848464 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -38.812 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 57835927 moves confirmed later: 67310632 all moves confirmed: 125146559 percent of confirmed moves: 15.643320 current total energy: -937.808732 recalc. total energy: -937.808732 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38673376 moves confirmed later: 42193267 all moves confirmed: 80866643 percent of confirmed moves: 10.108330 current total energy: -852.483589 recalc. total energy: -852.483589 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 40795297 moves confirmed later: 45122981 all moves confirmed: 85918278 percent of confirmed moves: 10.739785 current total energy: -869.800089 recalc. total energy: -869.800089 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 36979505 moves confirmed later: 40211072 all moves confirmed: 77190577 percent of confirmed moves: 9.648822 current total energy: -831.535205 recalc. total energy: -831.535205 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 44033743 moves confirmed later: 49324646 all moves confirmed: 93358389 percent of confirmed moves: 11.669799 current total energy: -780.271914 recalc. total energy: -780.271914 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 51413526 moves confirmed later: 59430790 all moves confirmed: 110844316 percent of confirmed moves: 13.855540 current total energy: -724.598906 recalc. total energy: -724.598906 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 50632941 moves confirmed later: 58322797 all moves confirmed: 108955738 percent of confirmed moves: 13.619467 current total energy: -622.764482 recalc. total energy: -622.764482 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 59973477 moves confirmed later: 70449042 all moves confirmed: 130422519 percent of confirmed moves: 16.302815 current total energy: -552.418023 recalc. total energy: -552.418023 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 59397715 moves confirmed later: 69575057 all moves confirmed: 128972772 percent of confirmed moves: 16.121596 current total energy: -476.330893 recalc. total energy: -476.330893 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 61088302 moves confirmed later: 71914383 all moves confirmed: 133002685 percent of confirmed moves: 16.625336 current total energy: -412.733355 recalc. total energy: -412.733355 out arg RESULTS//1/7TB7_01-a5ac5c8b_01 Time of doing 8000000 iterations: 10833.753 seconds