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/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HH-da2e5583/inputs/seq.fa: 1 curr_seq: _GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGUACUACCAGCUGAUGAGUCCCAAAUAGGACGAAACGCCGGCGUCCUGGUAUCCAAUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.355419 (E_RNA) where: Base-Base interactions energy: 0.161 where: short stacking energy: 0.161 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.228028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.228028 (E_RNA) where: Base-Base interactions energy: -159.325 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.312 local terms energy: -201.591029 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -37.017 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -334.246683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246683 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.864 local terms energy: -185.822869 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -331.584049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.584049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.584049 (E_RNA) where: Base-Base interactions energy: -145.808 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.298 local terms energy: -185.477269 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -280.836711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.836711 (E_RNA) where: Base-Base interactions energy: -116.895 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.218 local terms energy: -163.723871 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -17.433 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -277.885773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.885773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.885773 (E_RNA) where: Base-Base interactions energy: -105.831 where: short stacking energy: -102.657 Base-Backbone interact. energy: -0.164 local terms energy: -171.890763 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -21.004 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -280.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536194 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -80.835 Base-Backbone interact. energy: 1.000 local terms energy: -145.353533 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -5.865 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: 2 Temperature: 1.200000 Total energy: -246.978871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.978871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.978871 (E_RNA) where: Base-Base interactions energy: -3.075 where: short stacking energy: -3.075 Base-Backbone interact. energy: -0.000 local terms energy: -243.903556 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -244.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.533646 (E_RNA) where: Base-Base interactions energy: -4.637 where: short stacking energy: -4.637 Base-Backbone interact. energy: -0.000 local terms energy: -239.896315 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -27.591 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -244.504423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.504423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.504423 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -239.872312 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -27.567 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -244.919814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.919814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.919814 (E_RNA) where: Base-Base interactions energy: -4.947 where: short stacking energy: -4.947 Base-Backbone interact. energy: -0.000 local terms energy: -239.973242 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -27.828 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -365.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.568213 (E_RNA) where: Base-Base interactions energy: -181.849 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.198 local terms energy: -183.520949 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -39.622 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -345.102159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.102159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.102159 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.775 local terms energy: -183.767231 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -35.490 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -376.171702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171702 (E_RNA) where: Base-Base interactions energy: -217.953 where: short stacking energy: -129.986 Base-Backbone interact. energy: 0.784 local terms energy: -159.002828 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -24.967 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -338.918515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.918515 (E_RNA) where: Base-Base interactions energy: -178.542 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.329 local terms energy: -160.047950 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -17.041 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: 3 Temperature: 1.100000 Total energy: -270.065742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.065742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.065742 (E_RNA) where: Base-Base interactions energy: -132.117 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.480 local terms energy: -137.468789 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -306.923112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.923112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.923112 (E_RNA) where: Base-Base interactions energy: -163.220 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.053 local terms energy: -143.650092 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -253.768821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.768821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.768821 (E_RNA) where: Base-Base interactions energy: -125.361 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.175 local terms energy: -128.232268 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -241.813990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.813990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.813990 (E_RNA) where: Base-Base interactions energy: -115.320 where: short stacking energy: -74.083 Base-Backbone interact. energy: 1.596 local terms energy: -128.090367 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.503790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.503790 (E_RNA) where: Base-Base interactions energy: -111.012 where: short stacking energy: -67.218 Base-Backbone interact. energy: -1.359 local terms energy: -112.132725 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: 6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.614028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.614028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.614028 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.582 local terms energy: -132.211296 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -358.444493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.444493 (E_RNA) where: Base-Base interactions energy: -173.573 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.435 local terms energy: -184.436173 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -339.406672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406672 (E_RNA) where: Base-Base interactions energy: -164.070 where: short stacking energy: -136.312 Base-Backbone interact. energy: 2.289 local terms energy: -177.625662 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -30.298 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -383.632446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.632446 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -129.346 Base-Backbone interact. energy: -1.043 local terms energy: -179.432286 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -30.648 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -351.624499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.624499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.624499 (E_RNA) where: Base-Base interactions energy: -175.810 where: short stacking energy: -116.548 Base-Backbone interact. energy: 0.628 local terms energy: -176.442532 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -370.707582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.707582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.707582 (E_RNA) where: Base-Base interactions energy: -207.301 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.996 local terms energy: -162.410783 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -274.674234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.674234 (E_RNA) where: Base-Base interactions energy: -126.945 where: short stacking energy: -94.170 Base-Backbone interact. energy: -1.287 local terms energy: -146.442576 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -295.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678980 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -77.217 Base-Backbone interact. energy: -1.215 local terms energy: -144.342926 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -230.075277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.075277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075277 (E_RNA) where: Base-Base interactions energy: -111.519 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.497 local terms energy: -118.058376 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -323.024408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.024408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.024408 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.636 local terms energy: -150.174882 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -181.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.762402 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.565 local terms energy: -115.425788 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 2.375 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -405.634969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.634969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.634969 (E_RNA) where: Base-Base interactions energy: -205.938 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.364 local terms energy: -199.332622 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.209 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -451.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330348 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -141.712 Base-Backbone interact. energy: -1.754 local terms energy: -184.995007 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -35.074 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -346.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.245763 (E_RNA) where: Base-Base interactions energy: -170.649 where: short stacking energy: -129.723 Base-Backbone interact. energy: 1.867 local terms energy: -177.463856 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -386.305613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.305613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305613 (E_RNA) where: Base-Base interactions energy: -223.944 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.529 local terms energy: -161.832679 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -390.460556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.460556 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -108.892 Base-Backbone interact. energy: -1.179 local terms energy: -149.024407 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -335.006270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.006270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.006270 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -99.133 Base-Backbone interact. energy: -0.733 local terms energy: -143.758195 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -282.795366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.795366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.795366 (E_RNA) where: Base-Base interactions energy: -131.811 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.539 local terms energy: -150.444400 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -319.778863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.778863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.778863 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.225 local terms energy: -141.175867 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -14.986 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -205.758354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.758354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.758354 (E_RNA) where: Base-Base interactions energy: -63.136 where: short stacking energy: -50.795 Base-Backbone interact. energy: -0.828 local terms energy: -141.794297 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -175.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.000481 (E_RNA) where: Base-Base interactions energy: -64.866 where: short stacking energy: -52.240 Base-Backbone interact. energy: 3.468 local terms energy: -113.601804 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -463.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051391 (E_RNA) where: Base-Base interactions energy: -269.424 where: short stacking energy: -154.490 Base-Backbone interact. energy: -1.118 local terms energy: -192.508889 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -28.530 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -387.410041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.410041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.410041 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.365 local terms energy: -194.257177 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -34.114 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -422.220353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.220353 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.490 local terms energy: -180.445901 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.166 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -328.717262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.717262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717262 (E_RNA) where: Base-Base interactions energy: -177.633 where: short stacking energy: -115.566 Base-Backbone interact. energy: -1.343 local terms energy: -149.740836 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.827 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -431.569979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.569979 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.774 local terms energy: -161.081324 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -357.010245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.010245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.010245 (E_RNA) where: Base-Base interactions energy: -196.539 where: short stacking energy: -122.426 Base-Backbone interact. energy: 0.097 local terms energy: -160.568617 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -31.315 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -360.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.053217 (E_RNA) where: Base-Base interactions energy: -198.116 where: short stacking energy: -110.044 Base-Backbone interact. energy: -1.562 local terms energy: -160.375079 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -207.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.450992 (E_RNA) where: Base-Base interactions energy: -81.622 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.099 local terms energy: -125.730348 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -195.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149771 (E_RNA) where: Base-Base interactions energy: -86.678 where: short stacking energy: -63.243 Base-Backbone interact. energy: 1.623 local terms energy: -110.094706 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -176.399603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.399603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.399603 (E_RNA) where: Base-Base interactions energy: -65.936 where: short stacking energy: -63.424 Base-Backbone interact. energy: 2.603 local terms energy: -113.067430 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: 5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -495.899303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899303 (E_RNA) where: Base-Base interactions energy: -304.413 where: short stacking energy: -178.496 Base-Backbone interact. energy: -1.586 local terms energy: -189.900707 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -468.539250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.539250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539250 (E_RNA) where: Base-Base interactions energy: -278.763 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.768 local terms energy: -189.008015 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -40.265 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -365.610908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610908 (E_RNA) where: Base-Base interactions energy: -187.264 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.585 local terms energy: -177.762060 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -24.343 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -487.674254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.674254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674254 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -116.818 Base-Backbone interact. energy: 1.006 local terms energy: -163.978679 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -330.431710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431710 (E_RNA) where: Base-Base interactions energy: -173.287 where: short stacking energy: -111.083 Base-Backbone interact. energy: -1.025 local terms energy: -156.120493 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -20.856 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -342.119388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.119388 (E_RNA) where: Base-Base interactions energy: -183.467 where: short stacking energy: -114.614 Base-Backbone interact. energy: 0.142 local terms energy: -158.795014 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -369.137843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.137843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.137843 (E_RNA) where: Base-Base interactions energy: -228.795 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.287 local terms energy: -140.056748 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -295.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.235918 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -92.192 Base-Backbone interact. energy: -2.438 local terms energy: -130.327919 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -10.475 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -250.206382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.206382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.206382 (E_RNA) where: Base-Base interactions energy: -131.008 where: short stacking energy: -82.944 Base-Backbone interact. energy: 11.456 local terms energy: -130.653974 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -202.929430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.929430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929430 (E_RNA) where: Base-Base interactions energy: -65.370 where: short stacking energy: -59.529 Base-Backbone interact. energy: -1.287 local terms energy: -136.272164 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -510.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640205 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -162.560 Base-Backbone interact. energy: -1.351 local terms energy: -193.242980 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -475.646502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646502 (E_RNA) where: Base-Base interactions energy: -302.720 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.346 local terms energy: -173.272884 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -501.840807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840807 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -142.360 Base-Backbone interact. energy: -1.424 local terms energy: -166.555703 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -24.375 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -347.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.347506 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -106.759 Base-Backbone interact. energy: 0.523 local terms energy: -174.894224 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -381.336232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.336232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336232 (E_RNA) where: Base-Base interactions energy: -214.704 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.619 local terms energy: -166.012734 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -354.254748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.254748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.254748 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.641 local terms energy: -159.135724 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -405.300329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.300329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.300329 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.435 local terms energy: -166.554759 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -31.066 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: 8 Temperature: 1.250000 Total energy: -259.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.798385 (E_RNA) where: Base-Base interactions energy: -120.320 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.498 local terms energy: -138.980565 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -302.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754741 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.847 local terms energy: -134.117075 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -207.376490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.376490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376490 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -55.786 Base-Backbone interact. energy: -1.101 local terms energy: -124.644225 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -536.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.441981 (E_RNA) where: Base-Base interactions energy: -331.963 where: short stacking energy: -170.760 Base-Backbone interact. energy: -1.283 local terms energy: -203.196281 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -512.519322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519322 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -156.144 Base-Backbone interact. energy: -2.150 local terms energy: -174.715180 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -476.173884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173884 (E_RNA) where: Base-Base interactions energy: -308.837 where: short stacking energy: -143.640 Base-Backbone interact. energy: 1.858 local terms energy: -169.195267 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -376.888856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.888856 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -116.189 Base-Backbone interact. energy: -1.141 local terms energy: -158.540664 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -22.806 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -309.857717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.857717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.857717 (E_RNA) where: Base-Base interactions energy: -154.327 where: short stacking energy: -104.812 Base-Backbone interact. energy: 0.456 local terms energy: -155.986165 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -17.436 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -412.025517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.025517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025517 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.404 local terms energy: -171.443919 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -32.255 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -365.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.334069 (E_RNA) where: Base-Base interactions energy: -215.599 where: short stacking energy: -110.333 Base-Backbone interact. energy: -1.273 local terms energy: -148.461745 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -12.053 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -240.003535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003535 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -75.471 Base-Backbone interact. energy: -1.311 local terms energy: -130.398770 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -266.238485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.238485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.238485 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -87.421 Base-Backbone interact. energy: 0.432 local terms energy: -131.273616 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -15.123 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -192.663102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.663102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.663102 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.842 local terms energy: -105.440002 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -541.904883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.904883 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.210 local terms energy: -183.734775 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -511.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280993 (E_RNA) where: Base-Base interactions energy: -322.579 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.447 local terms energy: -188.254269 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -44.682 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.647920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647920 (E_RNA) where: Base-Base interactions energy: -304.191 where: short stacking energy: -142.826 Base-Backbone interact. energy: 0.242 local terms energy: -183.699267 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -413.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.195928 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.377 local terms energy: -167.822127 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -428.070486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.070486 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -128.385 Base-Backbone interact. energy: 0.307 local terms energy: -166.928430 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -293.862406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.862406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.862406 (E_RNA) where: Base-Base interactions energy: -145.752 where: short stacking energy: -74.006 Base-Backbone interact. energy: -2.540 local terms energy: -145.569723 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -11.123 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -382.610151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.610151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.610151 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.399 local terms energy: -157.083566 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -252.401157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401157 (E_RNA) where: Base-Base interactions energy: -116.102 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.257 local terms energy: -136.042103 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -264.189698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.189698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.189698 (E_RNA) where: Base-Base interactions energy: -133.193 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.405 local terms energy: -130.591622 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -213.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.662697 (E_RNA) where: Base-Base interactions energy: -107.372 where: short stacking energy: -62.354 Base-Backbone interact. energy: 3.697 local terms energy: -109.987481 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -550.259733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259733 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -159.012 Base-Backbone interact. energy: -1.806 local terms energy: -172.757931 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -548.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775150 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -166.448 Base-Backbone interact. energy: -1.689 local terms energy: -191.044988 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -468.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331767 (E_RNA) where: Base-Base interactions energy: -284.931 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.587 local terms energy: -182.813603 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -416.668520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.668520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.668520 (E_RNA) where: Base-Base interactions energy: -258.279 where: short stacking energy: -120.725 Base-Backbone interact. energy: 0.359 local terms energy: -158.748945 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -414.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.348041 (E_RNA) where: Base-Base interactions energy: -260.766 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.507 local terms energy: -153.075298 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -18.720 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -367.991756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991756 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.661 local terms energy: -146.711578 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.338 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -322.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.212535 (E_RNA) where: Base-Base interactions energy: -174.537 where: short stacking energy: -90.943 Base-Backbone interact. energy: 0.669 local terms energy: -148.344845 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -250.563085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563085 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -83.419 Base-Backbone interact. energy: 5.250 local terms energy: -139.983608 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.900934 (E_RNA) where: Base-Base interactions energy: -100.508 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.319 local terms energy: -120.073998 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -204.643927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.643927 (E_RNA) where: Base-Base interactions energy: -96.152 where: short stacking energy: -58.050 Base-Backbone interact. energy: 1.004 local terms energy: -109.496019 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -591.602014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602014 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -163.470 Base-Backbone interact. energy: -1.523 local terms energy: -200.102131 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -556.813878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813878 (E_RNA) where: Base-Base interactions energy: -364.781 where: short stacking energy: -190.122 Base-Backbone interact. energy: -0.451 local terms energy: -191.582385 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.091 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -476.638290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.638290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638290 (E_RNA) where: Base-Base interactions energy: -306.691 where: short stacking energy: -145.133 Base-Backbone interact. energy: -1.603 local terms energy: -168.343959 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -402.711525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.711525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.711525 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -117.766 Base-Backbone interact. energy: -2.694 local terms energy: -158.307797 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -17.415 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -430.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.530158 (E_RNA) where: Base-Base interactions energy: -259.121 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.579 local terms energy: -170.830254 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -368.204380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204380 (E_RNA) where: Base-Base interactions energy: -210.058 where: short stacking energy: -110.336 Base-Backbone interact. energy: 0.701 local terms energy: -158.846706 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -324.370506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.370506 (E_RNA) where: Base-Base interactions energy: -170.137 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.253 local terms energy: -153.979917 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -225.740212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.740212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.740212 (E_RNA) where: Base-Base interactions energy: -111.605 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.506 local terms energy: -113.629016 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -210.512397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.512397 (E_RNA) where: Base-Base interactions energy: -95.259 where: short stacking energy: -51.431 Base-Backbone interact. energy: -0.684 local terms energy: -114.569453 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -168.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.888152 (E_RNA) where: Base-Base interactions energy: -72.471 where: short stacking energy: -45.116 Base-Backbone interact. energy: 4.656 local terms energy: -101.072603 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: 11.589 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -616.642981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.642981 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -176.585 Base-Backbone interact. energy: 0.217 local terms energy: -205.110486 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -41.729 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: 13 Temperature: 0.950000 Total energy: -577.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225931 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -185.674 Base-Backbone interact. energy: -1.784 local terms energy: -207.870346 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -50.207 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -470.071980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071980 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -148.992 Base-Backbone interact. energy: 1.251 local terms energy: -167.272975 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -427.518122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.518122 (E_RNA) where: Base-Base interactions energy: -251.349 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.669 local terms energy: -175.500574 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -413.074233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.074233 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.444 local terms energy: -154.759072 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -344.447923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447923 (E_RNA) where: Base-Base interactions energy: -188.190 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.261 local terms energy: -155.996766 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -364.852151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852151 (E_RNA) where: Base-Base interactions energy: -203.367 where: short stacking energy: -97.625 Base-Backbone interact. energy: -1.424 local terms energy: -160.061270 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -253.434442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.434442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.434442 (E_RNA) where: Base-Base interactions energy: -118.066 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.243 local terms energy: -135.125139 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -210.962647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.962647 (E_RNA) where: Base-Base interactions energy: -86.010 where: short stacking energy: -55.095 Base-Backbone interact. energy: 2.994 local terms energy: -127.946477 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -174.966426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.966426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.966426 (E_RNA) where: Base-Base interactions energy: -55.512 where: short stacking energy: -47.537 Base-Backbone interact. energy: -0.191 local terms energy: -119.263576 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -602.526270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526270 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.909 local terms energy: -189.954412 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -603.807050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807050 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -193.018 Base-Backbone interact. energy: -1.359 local terms energy: -205.267375 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -470.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.392449 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.716 local terms energy: -173.717263 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -29.893 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -473.015660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.015660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015660 (E_RNA) where: Base-Base interactions energy: -302.107 where: short stacking energy: -123.376 Base-Backbone interact. energy: 2.259 local terms energy: -173.167517 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -21.224 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -444.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664544 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -121.528 Base-Backbone interact. energy: 1.814 local terms energy: -167.828060 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -24.122 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -328.946168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946168 (E_RNA) where: Base-Base interactions energy: -197.189 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.703 local terms energy: -131.054617 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -357.392483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.392483 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.951 local terms energy: -156.919216 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -19.971 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: 14 Temperature: 1.250000 Total energy: -218.107982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.107982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.107982 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.078 local terms energy: -138.564884 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -7.796 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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -204.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.773602 (E_RNA) where: Base-Base interactions energy: -95.854 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.181 local terms energy: -108.738402 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: 4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -177.572827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.572827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572827 (E_RNA) where: Base-Base interactions energy: -59.585 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.620 local terms energy: -117.368031 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -619.571296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.571296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.571296 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -177.656 Base-Backbone interact. energy: -1.961 local terms energy: -189.472378 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -39.658 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -589.756360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756360 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -194.483 Base-Backbone interact. energy: -0.433 local terms energy: -205.291055 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -452.792119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792119 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.584 local terms energy: -189.178033 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -491.576858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.576858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.576858 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -150.312 Base-Backbone interact. energy: -1.254 local terms energy: -171.954468 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -23.558 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -403.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679178 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -127.309 Base-Backbone interact. energy: 0.943 local terms energy: -167.551624 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -362.117076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.117076 (E_RNA) where: Base-Base interactions energy: -202.763 where: short stacking energy: -111.123 Base-Backbone interact. energy: 0.393 local terms energy: -159.747951 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -343.526625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526625 (E_RNA) where: Base-Base interactions energy: -187.644 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.085 local terms energy: -155.797479 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -221.452382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.452382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.452382 (E_RNA) where: Base-Base interactions energy: -88.141 where: short stacking energy: -77.337 Base-Backbone interact. energy: -1.603 local terms energy: -131.708107 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -194.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.713917 (E_RNA) where: Base-Base interactions energy: -70.495 where: short stacking energy: -46.765 Base-Backbone interact. energy: 0.570 local terms energy: -124.789482 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -201.221147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221147 (E_RNA) where: Base-Base interactions energy: -70.020 where: short stacking energy: -70.220 Base-Backbone interact. energy: 0.792 local terms energy: -131.993339 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -622.533998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.533998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.533998 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -154.699 Base-Backbone interact. energy: -1.639 local terms energy: -196.834621 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -599.049446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049446 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.828 local terms energy: -222.835885 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -33.481 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -496.468427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468427 (E_RNA) where: Base-Base interactions energy: -324.725 where: short stacking energy: -155.479 Base-Backbone interact. energy: 4.876 local terms energy: -176.619276 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -468.524863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.524863 (E_RNA) where: Base-Base interactions energy: -290.310 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.871 local terms energy: -177.343351 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -397.490116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.490116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490116 (E_RNA) where: Base-Base interactions energy: -209.391 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.389 local terms energy: -187.710036 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980237 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -149.436 Base-Backbone interact. energy: 1.282 local terms energy: -172.158059 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.787 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -316.417018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.417018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.417018 (E_RNA) where: Base-Base interactions energy: -168.307 where: short stacking energy: -101.662 Base-Backbone interact. energy: 0.338 local terms energy: -148.448355 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -202.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.222264 (E_RNA) where: Base-Base interactions energy: -81.820 where: short stacking energy: -60.177 Base-Backbone interact. energy: 0.077 local terms energy: -120.479100 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -191.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.598361 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -69.494 Base-Backbone interact. energy: -1.218 local terms energy: -117.283885 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 4.628 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -183.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.032319 (E_RNA) where: Base-Base interactions energy: -71.777 where: short stacking energy: -56.823 Base-Backbone interact. energy: -0.550 local terms energy: -110.704800 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: 6.239 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -629.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.463165 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -176.996 Base-Backbone interact. energy: -1.770 local terms energy: -196.944962 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -600.189196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189196 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.565 local terms energy: -205.373742 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -473.042992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.042992 (E_RNA) where: Base-Base interactions energy: -299.162 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.075 local terms energy: -173.805896 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -442.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.050232 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.964 local terms energy: -175.934320 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -411.792304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.792304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792304 (E_RNA) where: Base-Base interactions energy: -221.981 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.154 local terms energy: -189.657388 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.294975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.294975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.294975 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -143.951 Base-Backbone interact. energy: 2.744 local terms energy: -160.701861 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -322.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.984658 (E_RNA) where: Base-Base interactions energy: -183.605 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.684 local terms energy: -138.695433 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -215.466972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.466972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.466972 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.180 local terms energy: -134.306423 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -215.198419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.198419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.198419 (E_RNA) where: Base-Base interactions energy: -79.388 where: short stacking energy: -72.835 Base-Backbone interact. energy: -1.902 local terms energy: -133.908220 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -9.087 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -187.067773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067773 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -73.758 Base-Backbone interact. energy: -2.409 local terms energy: -108.856574 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -631.470925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.470925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.470925 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -171.261 Base-Backbone interact. energy: -1.812 local terms energy: -204.186010 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -610.369684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.369684 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.130 local terms energy: -215.233015 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -493.248534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248534 (E_RNA) where: Base-Base interactions energy: -328.726 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.978 local terms energy: -163.544145 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -488.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.569907 (E_RNA) where: Base-Base interactions energy: -295.063 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.436 local terms energy: -193.070922 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -38.029 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: 18 Temperature: 1.100000 Total energy: -522.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541224 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -149.808 Base-Backbone interact. energy: -1.052 local terms energy: -191.926287 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -374.527552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.527552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.527552 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.708 local terms energy: -148.630767 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -311.370143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.370143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370143 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.843 local terms energy: -142.039180 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -274.587762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.587762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587762 (E_RNA) where: Base-Base interactions energy: -138.971 where: short stacking energy: -80.301 Base-Backbone interact. energy: 2.801 local terms energy: -138.418196 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -216.345262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.345262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.345262 (E_RNA) where: Base-Base interactions energy: -94.939 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.884 local terms energy: -120.522448 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -23.282 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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -172.254398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.254398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.254398 (E_RNA) where: Base-Base interactions energy: -58.284 where: short stacking energy: -42.188 Base-Backbone interact. energy: -0.811 local terms energy: -113.159863 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: 6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -618.993140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993140 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -173.369 Base-Backbone interact. energy: -1.129 local terms energy: -193.828072 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -40.969 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -605.010424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010424 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -195.515 Base-Backbone interact. energy: 0.339 local terms energy: -211.037110 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -508.887205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.887205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.887205 (E_RNA) where: Base-Base interactions energy: -340.969 where: short stacking energy: -139.010 Base-Backbone interact. energy: 4.211 local terms energy: -172.129381 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -35.076 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.950868 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.516 local terms energy: -166.280252 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -39.202 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -433.431448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.431448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.431448 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.443 local terms energy: -182.270116 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -360.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213977 (E_RNA) where: Base-Base interactions energy: -207.670 where: short stacking energy: -109.245 Base-Backbone interact. energy: 2.221 local terms energy: -154.765164 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -21.988 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -371.925210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.925210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.925210 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.159 local terms energy: -155.037183 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -33.980 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -247.632466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.632466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.632466 (E_RNA) where: Base-Base interactions energy: -113.112 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.435 local terms energy: -134.086020 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -211.752172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.752172 (E_RNA) where: Base-Base interactions energy: -85.397 where: short stacking energy: -68.972 Base-Backbone interact. energy: -1.123 local terms energy: -125.231882 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -211.201646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.201646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.201646 (E_RNA) where: Base-Base interactions energy: -100.783 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.552 local terms energy: -109.866681 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: 2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -643.470646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.470646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470646 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -170.185 Base-Backbone interact. energy: -2.679 local terms energy: -207.371043 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -597.166632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166632 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -189.173 Base-Backbone interact. energy: -1.642 local terms energy: -197.054004 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -549.771307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.771307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771307 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -167.253 Base-Backbone interact. energy: 2.348 local terms energy: -179.863511 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -46.582 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: 20 Temperature: 1.050000 Total energy: -466.765789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.765789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.765789 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -110.991 Base-Backbone interact. energy: 0.689 local terms energy: -167.138035 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -458.655101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.655101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655101 (E_RNA) where: Base-Base interactions energy: -277.484 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.736 local terms energy: -180.435276 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.793 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -388.612829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.612829 (E_RNA) where: Base-Base interactions energy: -225.506 where: short stacking energy: -121.589 Base-Backbone interact. energy: 0.491 local terms energy: -163.598128 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -367.310332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.310332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.310332 (E_RNA) where: Base-Base interactions energy: -215.666 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.603 local terms energy: -151.041324 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -241.043434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.043434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.043434 (E_RNA) where: Base-Base interactions energy: -112.141 where: short stacking energy: -73.001 Base-Backbone interact. energy: -1.666 local terms energy: -127.236420 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -243.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.699388 (E_RNA) where: Base-Base interactions energy: -121.621 where: short stacking energy: -63.904 Base-Backbone interact. energy: 5.078 local terms energy: -127.156085 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -187.699115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.699115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699115 (E_RNA) where: Base-Base interactions energy: -72.446 where: short stacking energy: -48.063 Base-Backbone interact. energy: -1.575 local terms energy: -113.677451 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -641.493395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.493395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.493395 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -186.607 Base-Backbone interact. energy: -1.541 local terms energy: -197.341216 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -44.409 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -625.200627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.200627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.200627 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -198.807 Base-Backbone interact. energy: -1.411 local terms energy: -199.769272 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -50.346 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -593.696428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.696428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696428 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -173.306 Base-Backbone interact. energy: -1.853 local terms energy: -191.665304 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -474.281552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281552 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.935 local terms energy: -178.960142 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -452.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943069 (E_RNA) where: Base-Base interactions energy: -275.180 where: short stacking energy: -127.826 Base-Backbone interact. energy: 0.379 local terms energy: -178.142351 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -407.806486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.806486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.806486 (E_RNA) where: Base-Base interactions energy: -236.733 where: short stacking energy: -121.156 Base-Backbone interact. energy: -1.531 local terms energy: -169.542669 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -369.501651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501651 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.299 local terms energy: -148.007945 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -268.154349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.154349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.154349 (E_RNA) where: Base-Base interactions energy: -119.214 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.660 local terms energy: -148.280564 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -17.055 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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -354.379344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379344 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -118.902 Base-Backbone interact. energy: 0.087 local terms energy: -137.330794 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -11.013 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -204.176315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176315 (E_RNA) where: Base-Base interactions energy: -99.550 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.602 local terms energy: -104.024310 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -650.153699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.153699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.153699 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -215.000 Base-Backbone interact. energy: -0.376 local terms energy: -219.589156 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -608.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095282 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -177.509 Base-Backbone interact. energy: -1.114 local terms energy: -189.353158 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -592.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602509 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.542 local terms energy: -203.957677 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -464.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.082439 (E_RNA) where: Base-Base interactions energy: -284.589 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.862 local terms energy: -178.631640 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -454.741256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741256 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.473 local terms energy: -171.346120 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -420.638753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.638753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.638753 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -143.152 Base-Backbone interact. energy: 1.977 local terms energy: -144.833971 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -392.041423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.041423 (E_RNA) where: Base-Base interactions energy: -245.089 where: short stacking energy: -110.171 Base-Backbone interact. energy: 0.260 local terms energy: -147.212742 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -212.597321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.597321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.597321 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.543 local terms energy: -131.729429 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -369.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738439 (E_RNA) where: Base-Base interactions energy: -227.972 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.751 local terms energy: -141.014845 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -203.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.478567 (E_RNA) where: Base-Base interactions energy: -105.127 where: short stacking energy: -45.977 Base-Backbone interact. energy: 6.661 local terms energy: -105.012013 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: 7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -634.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.587981 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -189.907 Base-Backbone interact. energy: -0.703 local terms energy: -220.435956 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -631.515506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.515506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.515506 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -189.216 Base-Backbone interact. energy: -1.632 local terms energy: -203.093287 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -52.495 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -584.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483013 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.956 local terms energy: -190.372372 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -520.053336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053336 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.505 local terms energy: -179.813305 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -444.071082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.071082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071082 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -147.813 Base-Backbone interact. energy: -2.228 local terms energy: -158.999471 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -421.318668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.318668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.318668 (E_RNA) where: Base-Base interactions energy: -249.007 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.681 local terms energy: -171.630539 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -330.610664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.610664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.610664 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -82.379 Base-Backbone interact. energy: -1.167 local terms energy: -142.550242 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -373.086328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086328 (E_RNA) where: Base-Base interactions energy: -226.301 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.925 local terms energy: -145.859947 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -203.179979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179979 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -66.992 Base-Backbone interact. energy: 1.146 local terms energy: -135.075549 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -197.783520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.783520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783520 (E_RNA) where: Base-Base interactions energy: -92.931 where: short stacking energy: -56.412 Base-Backbone interact. energy: -0.010 local terms energy: -104.842972 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -653.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.845602 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -200.059 Base-Backbone interact. energy: -1.527 local terms energy: -221.383126 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.135 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -631.357048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.357048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.357048 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.504 local terms energy: -207.738563 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -595.688049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688049 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -154.591 Base-Backbone interact. energy: -3.091 local terms energy: -197.389131 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -536.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.841759 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -178.258 Base-Backbone interact. energy: 0.739 local terms energy: -186.960051 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -46.908 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -444.597301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597301 (E_RNA) where: Base-Base interactions energy: -273.903 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.087 local terms energy: -170.606708 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -409.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.026511 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.292 local terms energy: -161.954243 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -392.248583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.248583 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.951 local terms energy: -155.231343 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -23.618 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -306.262523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.262523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.262523 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -103.450 Base-Backbone interact. energy: 0.071 local terms energy: -141.176212 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -229.772881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772881 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -70.877 Base-Backbone interact. energy: -1.495 local terms energy: -123.370540 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -5.195 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -179.637185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.637185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.637185 (E_RNA) where: Base-Base interactions energy: -68.966 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.573 local terms energy: -110.098340 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: 0.440 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -645.205734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.205734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.205734 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -204.911 Base-Backbone interact. energy: -0.783 local terms energy: -223.064436 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -60.156 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -616.551703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.551703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.551703 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -185.508 Base-Backbone interact. energy: -0.087 local terms energy: -208.555605 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -605.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471629 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.544 local terms energy: -189.854029 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -535.786026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786026 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.353 local terms energy: -197.306405 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -417.721423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.721423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.721423 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.696 local terms energy: -169.663066 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -446.592808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.592808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.592808 (E_RNA) where: Base-Base interactions energy: -272.221 where: short stacking energy: -131.920 Base-Backbone interact. energy: -1.431 local terms energy: -172.940905 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -413.070750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.070750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.070750 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.535 local terms energy: -150.903114 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -293.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.977707 (E_RNA) where: Base-Base interactions energy: -150.827 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.613 local terms energy: -142.538035 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -230.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.187087 (E_RNA) where: Base-Base interactions energy: -100.424 where: short stacking energy: -59.029 Base-Backbone interact. energy: 1.854 local terms energy: -131.617002 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -186.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.567755 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.865 local terms energy: -116.203298 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -5.636 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: 26 Temperature: 0.900000 Total energy: -649.310115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.310115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.310115 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -201.049 Base-Backbone interact. energy: 0.554 local terms energy: -214.745309 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -609.163715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.163715 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -184.736 Base-Backbone interact. energy: -1.079 local terms energy: -207.179428 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -590.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742490 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -149.517 Base-Backbone interact. energy: -1.305 local terms energy: -180.553004 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -525.531165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.531165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531165 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -176.107 Base-Backbone interact. energy: 1.051 local terms energy: -192.632318 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.028 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -461.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931037 (E_RNA) where: Base-Base interactions energy: -292.550 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.445 local terms energy: -168.936334 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.259 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -418.538696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.538696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.538696 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -136.700 Base-Backbone interact. energy: -1.417 local terms energy: -166.239945 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -416.134160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.134160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134160 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -123.189 Base-Backbone interact. energy: -2.663 local terms energy: -138.529831 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -281.168087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.168087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.168087 (E_RNA) where: Base-Base interactions energy: -146.927 where: short stacking energy: -93.956 Base-Backbone interact. energy: 0.388 local terms energy: -134.628985 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -204.441423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.441423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441423 (E_RNA) where: Base-Base interactions energy: -92.528 where: short stacking energy: -85.990 Base-Backbone interact. energy: 1.517 local terms energy: -113.430210 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -6.868 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -194.175679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.175679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.175679 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -61.445 Base-Backbone interact. energy: 1.254 local terms energy: -121.282441 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -644.032612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.032612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.032612 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -204.694 Base-Backbone interact. energy: -2.615 local terms energy: -221.567680 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -646.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.218197 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -194.979 Base-Backbone interact. energy: -1.062 local terms energy: -222.315712 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -602.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999497 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -175.223 Base-Backbone interact. energy: 1.054 local terms energy: -192.224341 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -547.304513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304513 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -177.164 Base-Backbone interact. energy: 0.592 local terms energy: -186.006444 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -485.724729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.724729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.724729 (E_RNA) where: Base-Base interactions energy: -309.060 where: short stacking energy: -135.834 Base-Backbone interact. energy: -2.450 local terms energy: -174.214947 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -36.414 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -398.432796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.432796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432796 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -133.265 Base-Backbone interact. energy: 2.459 local terms energy: -154.081190 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -395.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284394 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.381 local terms energy: -162.849172 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -274.112631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.112631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.112631 (E_RNA) where: Base-Base interactions energy: -150.327 where: short stacking energy: -84.450 Base-Backbone interact. energy: 0.097 local terms energy: -123.883123 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -4.941 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -223.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.469913 (E_RNA) where: Base-Base interactions energy: -77.971 where: short stacking energy: -75.500 Base-Backbone interact. energy: -0.100 local terms energy: -145.399226 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -178.583699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.583699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.583699 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -48.727 Base-Backbone interact. energy: 1.545 local terms energy: -110.248160 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: 6.780 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -641.506361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.506361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.506361 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -197.504 Base-Backbone interact. energy: 0.575 local terms energy: -210.215627 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -624.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.127564 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -196.519 Base-Backbone interact. energy: -1.425 local terms energy: -199.987664 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -581.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.044989 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.464 local terms energy: -176.458813 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -518.754377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.754377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.754377 (E_RNA) where: Base-Base interactions energy: -321.547 where: short stacking energy: -155.826 Base-Backbone interact. energy: -1.120 local terms energy: -196.087514 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -40.306 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -490.804642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.804642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804642 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -143.509 Base-Backbone interact. energy: 0.473 local terms energy: -169.420015 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -33.987 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -405.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.699801 (E_RNA) where: Base-Base interactions energy: -239.735 where: short stacking energy: -129.193 Base-Backbone interact. energy: -1.586 local terms energy: -164.379125 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -403.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.748195 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -118.846 Base-Backbone interact. energy: -1.570 local terms energy: -161.141801 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -271.055851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.055851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.055851 (E_RNA) where: Base-Base interactions energy: -143.538 where: short stacking energy: -82.600 Base-Backbone interact. energy: 0.047 local terms energy: -127.564768 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -237.454893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.454893 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.455 local terms energy: -136.279626 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -10.337 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -188.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.182502 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -53.519 Base-Backbone interact. energy: 0.471 local terms energy: -118.301924 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: 0.734 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -647.661590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.661590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.661590 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -185.791 Base-Backbone interact. energy: -0.652 local terms energy: -211.344106 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -619.645973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.645973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.645973 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -192.598 Base-Backbone interact. energy: -1.421 local terms energy: -199.380442 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -608.573566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573566 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -166.868 Base-Backbone interact. energy: 5.472 local terms energy: -190.923435 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -563.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493687 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.802 local terms energy: -183.625279 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -497.015264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015264 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.882 local terms energy: -191.690788 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -30.409 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -427.094978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.094978 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -137.062 Base-Backbone interact. energy: -1.000 local terms energy: -177.737613 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -409.136873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.136873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.136873 (E_RNA) where: Base-Base interactions energy: -243.114 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.567 local terms energy: -165.455469 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -28.160 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -355.003036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.003036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.003036 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.453 local terms energy: -129.946863 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -247.325166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.325166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.325166 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -73.246 Base-Backbone interact. energy: 0.556 local terms energy: -140.152250 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -179.809354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.809354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.809354 (E_RNA) where: Base-Base interactions energy: -79.234 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.562 local terms energy: -100.013809 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -647.031954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.031954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.031954 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -192.902 Base-Backbone interact. energy: 0.076 local terms energy: -221.849989 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -602.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497658 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.171 local terms energy: -192.780128 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -44.301 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -618.964771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.964771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964771 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.572 local terms energy: -201.980934 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -41.805 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: 30 Temperature: 1.050000 Total energy: -539.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361938 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.355 local terms energy: -187.371791 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -47.663 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -433.439997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.439997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.439997 (E_RNA) where: Base-Base interactions energy: -268.886 where: short stacking energy: -140.636 Base-Backbone interact. energy: 2.658 local terms energy: -167.212175 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -449.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239062 (E_RNA) where: Base-Base interactions energy: -279.051 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.368 local terms energy: -169.820523 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -424.043745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.043745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.043745 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.102 local terms energy: -158.397777 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -326.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.923848 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -103.085 Base-Backbone interact. energy: -1.773 local terms energy: -135.843449 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -216.484738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.484738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484738 (E_RNA) where: Base-Base interactions energy: -102.595 where: short stacking energy: -57.172 Base-Backbone interact. energy: -2.153 local terms energy: -111.736710 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -185.403282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403282 (E_RNA) where: Base-Base interactions energy: -65.515 where: short stacking energy: -54.270 Base-Backbone interact. energy: 1.685 local terms energy: -121.573711 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: 3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -666.276736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.276736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.276736 (E_RNA) where: Base-Base interactions energy: -462.030 where: short stacking energy: -201.952 Base-Backbone interact. energy: 1.341 local terms energy: -205.587707 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -602.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429653 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -167.808 Base-Backbone interact. energy: -2.928 local terms energy: -185.860610 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -23.533 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -602.504382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504382 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.925 local terms energy: -199.626093 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -457.387388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387388 (E_RNA) where: Base-Base interactions energy: -283.446 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.075 local terms energy: -173.867059 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -474.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738346 (E_RNA) where: Base-Base interactions energy: -298.600 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.695 local terms energy: -175.443050 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -436.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.008654 (E_RNA) where: Base-Base interactions energy: -277.754 where: short stacking energy: -123.306 Base-Backbone interact. energy: 3.697 local terms energy: -161.951897 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -408.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.318589 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -122.975 Base-Backbone interact. energy: 4.037 local terms energy: -169.441169 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -201.787513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.787513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.787513 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.290 local terms energy: -123.376002 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -8.336 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -295.185910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.185910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185910 (E_RNA) where: Base-Base interactions energy: -166.249 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.393 local terms energy: -128.543810 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -204.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523593 (E_RNA) where: Base-Base interactions energy: -76.577 where: short stacking energy: -57.042 Base-Backbone interact. energy: 1.110 local terms energy: -129.057211 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -673.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.889377 (E_RNA) where: Base-Base interactions energy: -449.595 where: short stacking energy: -182.171 Base-Backbone interact. energy: -1.123 local terms energy: -223.171054 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -612.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349999 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -158.240 Base-Backbone interact. energy: 0.179 local terms energy: -187.388424 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -576.316502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316502 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.941 local terms energy: -201.429118 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -443.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.305650 (E_RNA) where: Base-Base interactions energy: -266.594 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.539 local terms energy: -176.172577 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -463.252677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252677 (E_RNA) where: Base-Base interactions energy: -291.374 where: short stacking energy: -133.034 Base-Backbone interact. energy: -1.656 local terms energy: -170.222749 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -27.457 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -428.787979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.787979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.787979 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -116.569 Base-Backbone interact. energy: 5.356 local terms energy: -157.461733 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -383.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.236662 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.499 local terms energy: -155.875030 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -14.740 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -237.593378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.593378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.593378 (E_RNA) where: Base-Base interactions energy: -116.664 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.770 local terms energy: -120.159304 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -7.832 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -273.578478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.578478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.578478 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -78.456 Base-Backbone interact. energy: 4.178 local terms energy: -136.420080 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -183.151665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.151665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151665 (E_RNA) where: Base-Base interactions energy: -46.474 where: short stacking energy: -46.243 Base-Backbone interact. energy: -0.169 local terms energy: -136.508064 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -12.149 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: 33 Temperature: 0.900000 Total energy: -667.183916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.183916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.183916 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -201.314 Base-Backbone interact. energy: -0.258 local terms energy: -217.496396 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -28.227 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -621.525401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.525401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.525401 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -158.487 Base-Backbone interact. energy: 4.305 local terms energy: -189.403330 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -596.141035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141035 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.235 local terms energy: -206.605703 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -52.819 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -554.192532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192532 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -174.244 Base-Backbone interact. energy: 0.010 local terms energy: -183.904036 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -41.420 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -435.316783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.316783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.316783 (E_RNA) where: Base-Base interactions energy: -247.947 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.965 local terms energy: -186.405372 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -426.986061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.986061 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -115.658 Base-Backbone interact. energy: -1.225 local terms energy: -165.691462 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -407.180405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.180405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180405 (E_RNA) where: Base-Base interactions energy: -261.000 where: short stacking energy: -125.931 Base-Backbone interact. energy: 0.081 local terms energy: -146.261975 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -295.754426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.754426 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -80.299 Base-Backbone interact. energy: -1.058 local terms energy: -141.793255 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -204.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.742284 (E_RNA) where: Base-Base interactions energy: -71.948 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.617 local terms energy: -132.177558 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -192.988064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988064 (E_RNA) where: Base-Base interactions energy: -67.525 where: short stacking energy: -54.805 Base-Backbone interact. energy: -0.164 local terms energy: -125.299124 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -656.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.493498 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -181.897 Base-Backbone interact. energy: -2.210 local terms energy: -215.824023 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -34.733 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -604.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887877 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -159.555 Base-Backbone interact. energy: 1.673 local terms energy: -193.349705 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -591.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231008 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -182.679 Base-Backbone interact. energy: 1.372 local terms energy: -198.074518 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.569 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -520.389540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.389540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.389540 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.978 local terms energy: -178.633313 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.764 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: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -425.685615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.685615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.685615 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -141.237 Base-Backbone interact. energy: -1.036 local terms energy: -171.344421 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -415.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.182268 (E_RNA) where: Base-Base interactions energy: -237.891 where: short stacking energy: -117.247 Base-Backbone interact. energy: 0.037 local terms energy: -177.327952 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -23.284 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -405.390453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390453 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.132 local terms energy: -156.753017 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -309.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.638277 (E_RNA) where: Base-Base interactions energy: -158.672 where: short stacking energy: -77.467 Base-Backbone interact. energy: 0.431 local terms energy: -151.397427 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -209.662182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.662182 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -73.201 Base-Backbone interact. energy: 0.277 local terms energy: -125.869383 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -182.712895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.712895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712895 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.591 local terms energy: -109.244411 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -4.047 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -670.151867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.151867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.151867 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -198.759 Base-Backbone interact. energy: -0.742 local terms energy: -221.176233 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -56.235 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -615.671314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.671314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.671314 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -192.172 Base-Backbone interact. energy: -0.414 local terms energy: -192.348553 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -51.409 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -601.979262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979262 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -166.467 Base-Backbone interact. energy: -1.165 local terms energy: -181.325819 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -555.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509548 (E_RNA) where: Base-Base interactions energy: -370.688 where: short stacking energy: -150.509 Base-Backbone interact. energy: -1.359 local terms energy: -183.462812 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -35.203 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -443.901571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.901571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.901571 (E_RNA) where: Base-Base interactions energy: -278.619 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.286 local terms energy: -164.997387 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -419.471537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471537 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.675 local terms energy: -165.878833 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -391.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.157933 (E_RNA) where: Base-Base interactions energy: -234.947 where: short stacking energy: -112.084 Base-Backbone interact. energy: -1.468 local terms energy: -154.742910 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.263 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -271.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115952 (E_RNA) where: Base-Base interactions energy: -135.139 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.254 local terms energy: -135.723249 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: 0.190 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -203.798563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.798563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.798563 (E_RNA) where: Base-Base interactions energy: -74.934 where: short stacking energy: -74.342 Base-Backbone interact. energy: 0.779 local terms energy: -129.643608 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -183.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.815217 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -56.016 Base-Backbone interact. energy: 0.919 local terms energy: -113.330119 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: 5.770 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -690.851465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.851465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.851465 (E_RNA) where: Base-Base interactions energy: -479.067 where: short stacking energy: -205.490 Base-Backbone interact. energy: -0.479 local terms energy: -211.305707 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -624.639942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.639942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.639942 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -186.650 Base-Backbone interact. energy: -0.488 local terms energy: -208.946819 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -585.530152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530152 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -153.081 Base-Backbone interact. energy: 0.212 local terms energy: -197.888775 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -558.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486796 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -179.097 Base-Backbone interact. energy: 0.322 local terms energy: -187.366358 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -43.012 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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -448.960441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.960441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.960441 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.673 local terms energy: -187.225606 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -423.823365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.823365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.823365 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.615 local terms energy: -167.686438 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -425.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.074706 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.738 local terms energy: -159.120136 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -28.698 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -285.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912802 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.358 local terms energy: -141.612135 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -188.783366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.783366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.783366 (E_RNA) where: Base-Base interactions energy: -62.658 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.684 local terms energy: -125.441095 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.972539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.972539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972539 (E_RNA) where: Base-Base interactions energy: -82.470 where: short stacking energy: -59.172 Base-Backbone interact. energy: -1.758 local terms energy: -104.744741 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -674.449322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.449322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.449322 (E_RNA) where: Base-Base interactions energy: -464.404 where: short stacking energy: -190.319 Base-Backbone interact. energy: -0.566 local terms energy: -209.478458 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -618.867178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.867178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867178 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -179.920 Base-Backbone interact. energy: -0.641 local terms energy: -195.024004 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -603.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305440 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -157.486 Base-Backbone interact. energy: -2.034 local terms energy: -181.530256 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -541.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148074 (E_RNA) where: Base-Base interactions energy: -346.200 where: short stacking energy: -172.903 Base-Backbone interact. energy: 0.318 local terms energy: -195.266771 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -455.743297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.743297 (E_RNA) where: Base-Base interactions energy: -288.294 where: short stacking energy: -140.482 Base-Backbone interact. energy: 1.085 local terms energy: -168.534446 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -26.643 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -449.736914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.736914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736914 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.266 local terms energy: -165.623941 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -425.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.830833 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -112.136 Base-Backbone interact. energy: -1.039 local terms energy: -160.490941 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -23.248 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -323.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.783589 (E_RNA) where: Base-Base interactions energy: -177.358 where: short stacking energy: -98.367 Base-Backbone interact. energy: 0.073 local terms energy: -146.499313 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -12.467 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: 37 Temperature: 1.300000 Total energy: -186.850395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.850395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.850395 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -48.813 Base-Backbone interact. energy: 0.118 local terms energy: -119.387865 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: 9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -182.418044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.418044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.418044 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -57.762 Base-Backbone interact. energy: 3.131 local terms energy: -124.124497 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -8.678 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: 38 Temperature: 0.900000 Total energy: -676.626593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.626593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.626593 (E_RNA) where: Base-Base interactions energy: -453.604 where: short stacking energy: -209.006 Base-Backbone interact. energy: -1.805 local terms energy: -221.217230 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -639.100892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.100892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.100892 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -175.358 Base-Backbone interact. energy: -1.179 local terms energy: -201.224942 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -596.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.845246 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.068 local terms energy: -173.497877 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.451 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -554.103398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103398 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -169.951 Base-Backbone interact. energy: 0.905 local terms energy: -192.724975 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -460.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.362130 (E_RNA) where: Base-Base interactions energy: -294.942 where: short stacking energy: -132.862 Base-Backbone interact. energy: -2.918 local terms energy: -162.502066 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -440.965074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965074 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.097 local terms energy: -165.291094 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -18.017 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -455.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.206777 (E_RNA) where: Base-Base interactions energy: -281.258 where: short stacking energy: -135.413 Base-Backbone interact. energy: 0.470 local terms energy: -174.419337 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -273.837308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.837308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837308 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -78.794 Base-Backbone interact. energy: -1.835 local terms energy: -130.849100 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.894 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -202.811615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.811615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.811615 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -67.434 Base-Backbone interact. energy: 0.279 local terms energy: -121.826918 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -3.085 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -191.681881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.681881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.681881 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.445 local terms energy: -127.467388 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -674.424752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.424752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.424752 (E_RNA) where: Base-Base interactions energy: -461.433 where: short stacking energy: -203.962 Base-Backbone interact. energy: -0.454 local terms energy: -212.537603 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -54.828 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -601.181071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181071 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.263 local terms energy: -189.476539 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -40.238 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -637.275071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275071 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -184.399 Base-Backbone interact. energy: -2.034 local terms energy: -202.470043 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -512.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496235 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -173.476 Base-Backbone interact. energy: 0.101 local terms energy: -189.390945 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -550.006027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006027 (E_RNA) where: Base-Base interactions energy: -351.090 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.574 local terms energy: -198.341482 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -427.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.127991 (E_RNA) where: Base-Base interactions energy: -259.470 where: short stacking energy: -120.980 Base-Backbone interact. energy: 4.810 local terms energy: -172.468023 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -36.498 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -465.081357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.081357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081357 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.663 local terms energy: -172.994450 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -339.399421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399421 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -94.678 Base-Backbone interact. energy: -1.600 local terms energy: -139.561076 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -194.897475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897475 (E_RNA) where: Base-Base interactions energy: -70.075 where: short stacking energy: -61.525 Base-Backbone interact. energy: 2.171 local terms energy: -126.992896 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -0.031 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -205.889242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889242 (E_RNA) where: Base-Base interactions energy: -95.462 where: short stacking energy: -70.946 Base-Backbone interact. energy: 0.185 local terms energy: -110.612779 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -659.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.481310 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -193.560 Base-Backbone interact. energy: -1.234 local terms energy: -220.019732 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -621.369423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.369423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.369423 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -168.689 Base-Backbone interact. energy: -1.328 local terms energy: -196.740668 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -43.900 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -605.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688887 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -188.475 Base-Backbone interact. energy: -1.348 local terms energy: -199.318437 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -51.449 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -527.897468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897468 (E_RNA) where: Base-Base interactions energy: -331.747 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.215 local terms energy: -195.935535 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -520.952218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.952218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952218 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.655 local terms energy: -172.854876 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -46.402 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -414.396107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.396107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.396107 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.641 local terms energy: -153.055291 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -19.177 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -389.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.238325 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.128 local terms energy: -150.401030 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -352.290162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.290162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.290162 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -105.857 Base-Backbone interact. energy: -1.467 local terms energy: -141.919353 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -234.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384737 (E_RNA) where: Base-Base interactions energy: -116.348 where: short stacking energy: -81.204 Base-Backbone interact. energy: -1.086 local terms energy: -116.951180 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -193.626857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626857 (E_RNA) where: Base-Base interactions energy: -81.024 where: short stacking energy: -66.399 Base-Backbone interact. energy: -1.351 local terms energy: -111.251939 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -670.444679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.444679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.444679 (E_RNA) where: Base-Base interactions energy: -462.454 where: short stacking energy: -214.722 Base-Backbone interact. energy: -0.825 local terms energy: -207.165189 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -598.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761814 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -165.379 Base-Backbone interact. energy: -1.217 local terms energy: -183.967178 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -37.344 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -609.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734104 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.920 local terms energy: -194.986668 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -515.129151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129151 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -147.715 Base-Backbone interact. energy: -1.600 local terms energy: -184.078168 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -35.507 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: 41 Temperature: 1.100000 Total energy: -508.938275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.938275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938275 (E_RNA) where: Base-Base interactions energy: -320.721 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.684 local terms energy: -187.532884 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -401.992969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.992969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992969 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -125.059 Base-Backbone interact. energy: 0.015 local terms energy: -142.451041 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -390.764126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764126 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -101.093 Base-Backbone interact. energy: 0.249 local terms energy: -161.101131 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -338.490862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.490862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.490862 (E_RNA) where: Base-Base interactions energy: -193.344 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.327 local terms energy: -144.819995 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -200.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.739334 (E_RNA) where: Base-Base interactions energy: -88.407 where: short stacking energy: -44.776 Base-Backbone interact. energy: 0.334 local terms energy: -112.665860 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -207.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.189503 (E_RNA) where: Base-Base interactions energy: -92.835 where: short stacking energy: -72.725 Base-Backbone interact. energy: 2.193 local terms energy: -116.547322 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -3.215 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: 42 Temperature: 0.900000 Total energy: -675.521642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.521642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.521642 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -197.345 Base-Backbone interact. energy: 2.929 local terms energy: -227.441989 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -26.760 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -603.707315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707315 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -172.650 Base-Backbone interact. energy: -1.253 local terms energy: -196.456657 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -635.582533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.582533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582533 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -200.256 Base-Backbone interact. energy: 0.042 local terms energy: -215.225472 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -63.290 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -504.048775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048775 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.201 local terms energy: -185.634971 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -40.545 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -513.681968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.681968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.681968 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.584 local terms energy: -155.790141 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -33.713 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -473.134479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.134479 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.109 local terms energy: -168.328273 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -395.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.505292 (E_RNA) where: Base-Base interactions energy: -250.388 where: short stacking energy: -126.879 Base-Backbone interact. energy: 0.094 local terms energy: -145.211039 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -358.415937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415937 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -98.916 Base-Backbone interact. energy: -1.093 local terms energy: -151.308569 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -13.945 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -189.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.107863 (E_RNA) where: Base-Base interactions energy: -59.514 where: short stacking energy: -54.625 Base-Backbone interact. energy: 0.154 local terms energy: -129.747304 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: 4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -187.146905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.146905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.146905 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -53.533 Base-Backbone interact. energy: 0.203 local terms energy: -121.943457 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: 0.432 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -679.441064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.441064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.441064 (E_RNA) where: Base-Base interactions energy: -460.318 where: short stacking energy: -211.535 Base-Backbone interact. energy: -0.354 local terms energy: -218.768785 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -640.238361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.238361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.238361 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -207.524 Base-Backbone interact. energy: -0.330 local terms energy: -211.106047 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -54.698 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -572.275376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275376 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -146.238 Base-Backbone interact. energy: -1.043 local terms energy: -181.422353 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -34.959 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -558.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201726 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.965 local terms energy: -167.375891 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -35.754 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -484.813818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.813818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813818 (E_RNA) where: Base-Base interactions energy: -309.904 where: short stacking energy: -150.945 Base-Backbone interact. energy: 0.078 local terms energy: -174.987842 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -463.502746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502746 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -137.126 Base-Backbone interact. energy: -1.692 local terms energy: -160.767762 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -396.326233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.326233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.326233 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -110.727 Base-Backbone interact. energy: 0.565 local terms energy: -132.592857 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -346.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727975 (E_RNA) where: Base-Base interactions energy: -197.444 where: short stacking energy: -107.366 Base-Backbone interact. energy: -1.721 local terms energy: -147.563295 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -207.704458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.704458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.704458 (E_RNA) where: Base-Base interactions energy: -75.891 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.852 local terms energy: -130.961543 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -171.294344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.294344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.294344 (E_RNA) where: Base-Base interactions energy: -50.171 where: short stacking energy: -47.599 Base-Backbone interact. energy: 1.710 local terms energy: -122.833375 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -3.125 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -686.207882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.207882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.207882 (E_RNA) where: Base-Base interactions energy: -478.906 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.709 local terms energy: -206.593688 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -52.057 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -662.541102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.541102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.541102 (E_RNA) where: Base-Base interactions energy: -452.803 where: short stacking energy: -191.207 Base-Backbone interact. energy: -0.801 local terms energy: -208.937040 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -578.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239033 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.107 local terms energy: -188.151660 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -561.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697576 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -164.747 Base-Backbone interact. energy: -1.568 local terms energy: -183.873659 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -41.556 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -507.398193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.398193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.398193 (E_RNA) where: Base-Base interactions energy: -330.234 where: short stacking energy: -159.453 Base-Backbone interact. energy: -1.343 local terms energy: -175.821251 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -41.484 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: 44 Temperature: 1.150000 Total energy: -490.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.026497 (E_RNA) where: Base-Base interactions energy: -326.969 where: short stacking energy: -145.221 Base-Backbone interact. energy: 0.864 local terms energy: -163.921339 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -349.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929327 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -104.254 Base-Backbone interact. energy: 0.073 local terms energy: -140.854553 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -361.222953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.222953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222953 (E_RNA) where: Base-Base interactions energy: -211.571 where: short stacking energy: -107.280 Base-Backbone interact. energy: -0.098 local terms energy: -149.553800 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -185.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.387502 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -50.095 Base-Backbone interact. energy: -0.323 local terms energy: -128.477922 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: 5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -185.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.235473 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -57.794 Base-Backbone interact. energy: 3.346 local terms energy: -128.318896 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -4.743 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: 45 Temperature: 0.900000 Total energy: -673.802441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.802441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.802441 (E_RNA) where: Base-Base interactions energy: -470.319 where: short stacking energy: -197.254 Base-Backbone interact. energy: -0.670 local terms energy: -202.813326 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -672.111057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.111057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.111057 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -205.109 Base-Backbone interact. energy: -0.383 local terms energy: -214.872728 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -60.576 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -585.487032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487032 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.885 local terms energy: -189.414181 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -37.941 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -508.120689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120689 (E_RNA) where: Base-Base interactions energy: -324.910 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.213 local terms energy: -182.998304 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -25.295 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -554.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286319 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.503 local terms energy: -180.297474 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -516.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392867 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -154.740 Base-Backbone interact. energy: 0.997 local terms energy: -168.281525 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -17.893 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -363.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.415201 (E_RNA) where: Base-Base interactions energy: -213.866 where: short stacking energy: -113.585 Base-Backbone interact. energy: 1.316 local terms energy: -150.865272 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -15.708 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -333.782314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.782314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.782314 (E_RNA) where: Base-Base interactions energy: -184.796 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.455 local terms energy: -148.531708 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -11.512 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: 45 Temperature: 1.300000 Total energy: -195.302044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.302044 (E_RNA) where: Base-Base interactions energy: -85.039 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.840 local terms energy: -109.422390 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -182.246865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.246865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.246865 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -55.693 Base-Backbone interact. energy: 3.040 local terms energy: -121.399785 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -671.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971622 (E_RNA) where: Base-Base interactions energy: -456.146 where: short stacking energy: -195.303 Base-Backbone interact. energy: -1.125 local terms energy: -214.700951 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -674.009360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.009360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009360 (E_RNA) where: Base-Base interactions energy: -476.188 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.391 local terms energy: -197.430370 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -578.695488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695488 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -161.269 Base-Backbone interact. energy: 0.158 local terms energy: -188.903184 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -534.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.395874 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -161.716 Base-Backbone interact. energy: 1.209 local terms energy: -181.602717 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -548.741094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741094 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.964 local terms energy: -163.979003 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -508.037677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.037677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037677 (E_RNA) where: Base-Base interactions energy: -319.726 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.948 local terms energy: -187.363781 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -385.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.225320 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -104.501 Base-Backbone interact. energy: 3.425 local terms energy: -157.302605 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -19.466 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -343.316230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.316230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.316230 (E_RNA) where: Base-Base interactions energy: -193.184 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.562 local terms energy: -149.570023 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -202.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.163686 (E_RNA) where: Base-Base interactions energy: -85.311 where: short stacking energy: -66.162 Base-Backbone interact. energy: 1.028 local terms energy: -117.880981 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -178.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.499185 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.870 local terms energy: -115.876067 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -664.849719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.849719 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.894 local terms energy: -214.016968 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -24.829 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -671.285162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.285162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.285162 (E_RNA) where: Base-Base interactions energy: -456.936 where: short stacking energy: -190.961 Base-Backbone interact. energy: -2.009 local terms energy: -212.340981 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.604 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -585.344339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344339 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -174.440 Base-Backbone interact. energy: 2.586 local terms energy: -194.633511 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -507.104198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104198 (E_RNA) where: Base-Base interactions energy: -346.606 where: short stacking energy: -132.456 Base-Backbone interact. energy: -1.799 local terms energy: -158.699010 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -23.950 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -522.213699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213699 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -166.061 Base-Backbone interact. energy: 0.080 local terms energy: -174.511484 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.249 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: 47 Temperature: 1.150000 Total energy: -512.395740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395740 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -154.038 Base-Backbone interact. energy: -1.308 local terms energy: -158.423011 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -378.022956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022956 (E_RNA) where: Base-Base interactions energy: -209.076 where: short stacking energy: -109.483 Base-Backbone interact. energy: -1.313 local terms energy: -167.633745 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -23.210 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: 47 Temperature: 1.250000 Total energy: -355.597167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.597167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.597167 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.154 local terms energy: -158.856735 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -21.538 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -199.806374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.806374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.806374 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -68.814 Base-Backbone interact. energy: -0.504 local terms energy: -125.452991 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: 2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -179.771514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.771514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.771514 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -54.197 Base-Backbone interact. energy: -1.707 local terms energy: -123.868080 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -698.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.485762 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -213.691 Base-Backbone interact. energy: -0.476 local terms energy: -214.284195 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -656.529971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.529971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.529971 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -194.563 Base-Backbone interact. energy: -0.366 local terms energy: -214.203055 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -538.775315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.775315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775315 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.880 local terms energy: -170.604328 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -553.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547147 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.686 local terms energy: -170.782537 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -39.330 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: 48 Temperature: 1.100000 Total energy: -543.003007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003007 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -157.310 Base-Backbone interact. energy: 0.278 local terms energy: -186.758010 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -483.489809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.489809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.489809 (E_RNA) where: Base-Base interactions energy: -312.594 where: short stacking energy: -150.180 Base-Backbone interact. energy: -1.951 local terms energy: -168.945313 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -357.891328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.891328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.891328 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -126.292 Base-Backbone interact. energy: 2.447 local terms energy: -140.340021 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -345.571742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.571742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.571742 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.230 local terms energy: -138.459402 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -205.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.397875 (E_RNA) where: Base-Base interactions energy: -85.362 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.743 local terms energy: -119.292222 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -179.576555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.576555 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -47.506 Base-Backbone interact. energy: -1.554 local terms energy: -106.291315 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -707.601548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.601548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.601548 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -208.606 Base-Backbone interact. energy: -0.302 local terms energy: -217.363350 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -30.830 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -659.312537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.312537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.312537 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -193.455 Base-Backbone interact. energy: -1.126 local terms energy: -199.646273 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145413 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -151.579 Base-Backbone interact. energy: 0.498 local terms energy: -173.903894 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -543.476873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476873 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -156.178 Base-Backbone interact. energy: -1.479 local terms energy: -193.724081 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -544.978687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978687 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.292 local terms energy: -187.983934 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.616394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616394 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.933 local terms energy: -180.152321 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -377.199192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199192 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.657 local terms energy: -153.154904 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -21.603 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -327.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389533 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -111.672 Base-Backbone interact. energy: 2.156 local terms energy: -138.158948 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -176.066911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.066911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.066911 (E_RNA) where: Base-Base interactions energy: -52.811 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.462 local terms energy: -122.793933 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: 12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -184.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.740272 (E_RNA) where: Base-Base interactions energy: -77.458 where: short stacking energy: -59.236 Base-Backbone interact. energy: -0.397 local terms energy: -106.885073 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: 8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -715.026243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.026243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.026243 (E_RNA) where: Base-Base interactions energy: -488.334 where: short stacking energy: -215.451 Base-Backbone interact. energy: -0.872 local terms energy: -225.820159 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -658.592064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.592064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.592064 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -194.108 Base-Backbone interact. energy: 3.407 local terms energy: -218.126536 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -573.117145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117145 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -147.180 Base-Backbone interact. energy: -1.427 local terms energy: -179.850852 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -32.893 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -537.301988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.301988 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.887 local terms energy: -178.193189 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -34.942 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -527.085174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085174 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.922 local terms energy: -172.298175 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -34.230 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -521.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544987 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.750 local terms energy: -170.231854 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -395.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.320726 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -110.064 Base-Backbone interact. energy: 1.552 local terms energy: -160.474618 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -337.908803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.908803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.908803 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -97.955 Base-Backbone interact. energy: -1.394 local terms energy: -128.970041 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -14.354 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -202.967798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.967798 (E_RNA) where: Base-Base interactions energy: -80.770 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.925 local terms energy: -121.272707 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -175.254221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.254221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.254221 (E_RNA) where: Base-Base interactions energy: -72.403 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.617 local terms energy: -102.234108 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: 6.734 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -712.491464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.491464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.491464 (E_RNA) where: Base-Base interactions energy: -486.818 where: short stacking energy: -211.219 Base-Backbone interact. energy: -0.284 local terms energy: -225.389795 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -639.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288128 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -176.642 Base-Backbone interact. energy: 1.663 local terms energy: -214.164692 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.475 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.913285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913285 (E_RNA) where: Base-Base interactions energy: -373.792 where: short stacking energy: -155.011 Base-Backbone interact. energy: 0.856 local terms energy: -185.976961 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -39.561 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -600.457972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457972 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -186.281 Base-Backbone interact. energy: -1.210 local terms energy: -189.367132 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -523.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397347 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.277 local terms energy: -182.442137 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -466.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035896 (E_RNA) where: Base-Base interactions energy: -289.593 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.152 local terms energy: -176.291359 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -24.177 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -396.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.948906 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -129.553 Base-Backbone interact. energy: -1.305 local terms energy: -151.197610 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -22.345 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -345.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.025903 (E_RNA) where: Base-Base interactions energy: -190.610 where: short stacking energy: -90.661 Base-Backbone interact. energy: -1.566 local terms energy: -152.849855 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -186.775782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.775782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.775782 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.445 local terms energy: -121.449610 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -190.446673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.446673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.446673 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -60.978 Base-Backbone interact. energy: -2.236 local terms energy: -120.656161 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -724.696882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.696882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.696882 (E_RNA) where: Base-Base interactions energy: -498.106 where: short stacking energy: -204.027 Base-Backbone interact. energy: -1.128 local terms energy: -225.463275 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -654.260351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260351 (E_RNA) where: Base-Base interactions energy: -453.430 where: short stacking energy: -195.051 Base-Backbone interact. energy: -1.246 local terms energy: -199.585219 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -58.427 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -626.432763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.432763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.432763 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -191.915 Base-Backbone interact. energy: 0.129 local terms energy: -211.896086 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352263 (E_RNA) where: Base-Base interactions energy: -350.773 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.771 local terms energy: -180.808821 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -508.594369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594369 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -140.356 Base-Backbone interact. energy: 2.758 local terms energy: -171.312115 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -439.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.245098 (E_RNA) where: Base-Base interactions energy: -275.781 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.140 local terms energy: -163.323740 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -374.000915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000915 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.685 local terms energy: -128.475781 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -325.861556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.861556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.861556 (E_RNA) where: Base-Base interactions energy: -191.678 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.245 local terms energy: -133.938099 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -17.091 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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -204.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.997984 (E_RNA) where: Base-Base interactions energy: -90.426 where: short stacking energy: -46.089 Base-Backbone interact. energy: 0.400 local terms energy: -114.972078 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 0.278 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -197.932384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.932384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.932384 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -64.602 Base-Backbone interact. energy: 1.732 local terms energy: -129.044810 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -732.259038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.259038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.259038 (E_RNA) where: Base-Base interactions energy: -497.963 where: short stacking energy: -216.855 Base-Backbone interact. energy: -0.734 local terms energy: -233.562409 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -68.311 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -648.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.822498 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -202.011 Base-Backbone interact. energy: -0.789 local terms energy: -200.052701 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -55.625 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -605.789660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789660 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -179.813 Base-Backbone interact. energy: 1.182 local terms energy: -205.603604 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.367058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367058 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -151.451 Base-Backbone interact. energy: 4.021 local terms energy: -181.651262 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.410 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -517.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498681 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -159.824 Base-Backbone interact. energy: 0.192 local terms energy: -172.359339 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -458.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.630014 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -129.195 Base-Backbone interact. energy: -1.146 local terms energy: -175.078507 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -398.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.549928 (E_RNA) where: Base-Base interactions energy: -237.127 where: short stacking energy: -127.111 Base-Backbone interact. energy: -1.589 local terms energy: -159.834191 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -333.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.256518 (E_RNA) where: Base-Base interactions energy: -183.434 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.608 local terms energy: -149.213564 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -228.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.082346 (E_RNA) where: Base-Base interactions energy: -93.520 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.876 local terms energy: -133.686547 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -187.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.920087 (E_RNA) where: Base-Base interactions energy: -81.260 where: short stacking energy: -51.571 Base-Backbone interact. energy: 0.992 local terms energy: -107.652071 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -735.082813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.082813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.082813 (E_RNA) where: Base-Base interactions energy: -506.226 where: short stacking energy: -227.843 Base-Backbone interact. energy: -0.674 local terms energy: -228.182727 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -666.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.607672 (E_RNA) where: Base-Base interactions energy: -448.559 where: short stacking energy: -211.475 Base-Backbone interact. energy: -1.455 local terms energy: -216.593454 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -58.800 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -618.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.649463 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -182.230 Base-Backbone interact. energy: -0.488 local terms energy: -215.990215 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -49.109 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -585.532066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532066 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -185.022 Base-Backbone interact. energy: 0.654 local terms energy: -181.444597 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -511.627103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627103 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -163.315 Base-Backbone interact. energy: -1.437 local terms energy: -187.599616 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -428.046204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.046204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.046204 (E_RNA) where: Base-Base interactions energy: -265.870 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.466 local terms energy: -161.709986 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.806 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -410.322616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.322616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.322616 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.567 local terms energy: -155.143898 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -370.416430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.416430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.416430 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.487 local terms energy: -142.879855 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -231.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.745668 (E_RNA) where: Base-Base interactions energy: -120.687 where: short stacking energy: -55.912 Base-Backbone interact. energy: 0.026 local terms energy: -111.085286 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -188.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.491107 (E_RNA) where: Base-Base interactions energy: -78.876 where: short stacking energy: -64.073 Base-Backbone interact. energy: 0.439 local terms energy: -110.054039 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -3.878 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -727.239587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.239587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.239587 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -218.683 Base-Backbone interact. energy: -1.391 local terms energy: -218.171174 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -662.409737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.409737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.409737 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -199.591 Base-Backbone interact. energy: -1.144 local terms energy: -220.576190 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -623.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.532809 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -183.089 Base-Backbone interact. energy: -1.711 local terms energy: -199.362040 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.220 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -582.375647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375647 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -166.666 Base-Backbone interact. energy: -1.390 local terms energy: -171.837297 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -20.103 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -525.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522025 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -152.091 Base-Backbone interact. energy: -2.275 local terms energy: -181.260645 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -19.327 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -427.353469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.353469 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.961 local terms energy: -174.007561 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -397.762980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.762980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762980 (E_RNA) where: Base-Base interactions energy: -242.204 where: short stacking energy: -118.297 Base-Backbone interact. energy: 0.420 local terms energy: -155.979187 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -361.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.327525 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -110.366 Base-Backbone interact. energy: -2.006 local terms energy: -143.108265 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -210.082931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.082931 (E_RNA) where: Base-Base interactions energy: -81.083 where: short stacking energy: -45.249 Base-Backbone interact. energy: 1.844 local terms energy: -130.844152 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: 4.369 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -187.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.867902 (E_RNA) where: Base-Base interactions energy: -70.142 where: short stacking energy: -68.197 Base-Backbone interact. energy: 1.989 local terms energy: -119.714247 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -722.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.206372 (E_RNA) where: Base-Base interactions energy: -494.849 where: short stacking energy: -209.831 Base-Backbone interact. energy: -2.152 local terms energy: -225.205538 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -657.999738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.999738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.999738 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -208.623 Base-Backbone interact. energy: 0.099 local terms energy: -217.486026 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -61.783 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -612.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581107 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -181.960 Base-Backbone interact. energy: -0.456 local terms energy: -192.778087 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -565.441658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441658 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.993 local terms energy: -179.486940 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -516.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176690 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -148.104 Base-Backbone interact. energy: -1.111 local terms energy: -194.142398 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -44.746 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -458.169877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.169877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.169877 (E_RNA) where: Base-Base interactions energy: -270.682 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.598 local terms energy: -186.890350 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -33.265 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -407.826936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826936 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.881 local terms energy: -168.433301 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -411.564255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.564255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564255 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -114.764 Base-Backbone interact. energy: 0.352 local terms energy: -146.196877 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -220.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.769697 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.628 local terms energy: -110.413958 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -12.240 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -203.916650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.916650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.916650 (E_RNA) where: Base-Base interactions energy: -77.299 where: short stacking energy: -77.349 Base-Backbone interact. energy: 5.192 local terms energy: -131.809883 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -718.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.335996 (E_RNA) where: Base-Base interactions energy: -490.030 where: short stacking energy: -224.318 Base-Backbone interact. energy: 0.061 local terms energy: -228.367080 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -33.981 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -658.214915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.214915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.214915 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.635 local terms energy: -221.725014 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -624.841156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.841156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.841156 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.616 local terms energy: -203.943095 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -581.670962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670962 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -152.720 Base-Backbone interact. energy: -2.646 local terms energy: -184.197150 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -500.915511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.915511 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -151.409 Base-Backbone interact. energy: -1.188 local terms energy: -182.528895 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -462.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.356473 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.262 local terms energy: -177.303199 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -385.574204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.574204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.574204 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.853 local terms energy: -148.954219 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -24.924 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -451.254502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254502 (E_RNA) where: Base-Base interactions energy: -291.634 where: short stacking energy: -127.371 Base-Backbone interact. energy: -1.285 local terms energy: -158.335729 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -231.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.155396 (E_RNA) where: Base-Base interactions energy: -89.562 where: short stacking energy: -62.180 Base-Backbone interact. energy: -0.494 local terms energy: -141.099067 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -7.016 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: 57 Temperature: 1.350000 Total energy: -182.616690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.616690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.616690 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -42.189 Base-Backbone interact. energy: -1.006 local terms energy: -121.150870 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -720.126649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.126649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.126649 (E_RNA) where: Base-Base interactions energy: -504.195 where: short stacking energy: -220.777 Base-Backbone interact. energy: -0.352 local terms energy: -215.579296 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -661.660726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.660726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.660726 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.319 local terms energy: -231.698215 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -58.406 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -601.155210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155210 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -157.326 Base-Backbone interact. energy: -1.469 local terms energy: -176.738287 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.345 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -609.825482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825482 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.226 local terms energy: -205.398246 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -31.169 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -504.532756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532756 (E_RNA) where: Base-Base interactions energy: -336.433 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.182 local terms energy: -167.917212 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.211 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: 58 Temperature: 1.150000 Total energy: -465.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110392 (E_RNA) where: Base-Base interactions energy: -303.540 where: short stacking energy: -131.770 Base-Backbone interact. energy: 2.193 local terms energy: -163.762828 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -35.113 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -488.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336779 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -123.256 Base-Backbone interact. energy: -0.593 local terms energy: -161.903106 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -375.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.666074 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.381 local terms energy: -148.931435 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -192.211790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.211790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.211790 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -70.640 Base-Backbone interact. energy: -3.726 local terms energy: -97.928339 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -182.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.754816 (E_RNA) where: Base-Base interactions energy: -75.640 where: short stacking energy: -68.745 Base-Backbone interact. energy: 0.775 local terms energy: -107.890281 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -729.491597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.491597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.491597 (E_RNA) where: Base-Base interactions energy: -513.789 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.353 local terms energy: -215.349297 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -628.548730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.548730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.548730 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -167.361 Base-Backbone interact. energy: -1.680 local terms energy: -190.415654 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.971 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -637.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.234153 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -192.313 Base-Backbone interact. energy: 0.006 local terms energy: -208.966073 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -590.893044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893044 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -174.619 Base-Backbone interact. energy: -1.161 local terms energy: -199.873428 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -496.133698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.133698 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -161.710 Base-Backbone interact. energy: 0.101 local terms energy: -192.195710 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -491.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.597091 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.833 local terms energy: -181.753012 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.328444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.328444 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.353 local terms energy: -163.374088 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.020 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -378.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963632 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.294 local terms energy: -143.025581 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -14.265 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -208.288747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.288747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288747 (E_RNA) where: Base-Base interactions energy: -85.034 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.805 local terms energy: -122.449641 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -229.561557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.561557 (E_RNA) where: Base-Base interactions energy: -97.845 where: short stacking energy: -68.354 Base-Backbone interact. energy: -1.295 local terms energy: -130.421887 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -10.713 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -718.193179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.193179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.193179 (E_RNA) where: Base-Base interactions energy: -491.858 where: short stacking energy: -216.192 Base-Backbone interact. energy: -0.304 local terms energy: -226.030763 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -609.270428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270428 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -153.574 Base-Backbone interact. energy: 0.735 local terms energy: -189.043078 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -39.958 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: 60 Temperature: 1.000000 Total energy: -658.275011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.275011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.275011 (E_RNA) where: Base-Base interactions energy: -448.595 where: short stacking energy: -206.299 Base-Backbone interact. energy: -0.418 local terms energy: -209.261183 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -585.167015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167015 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -168.528 Base-Backbone interact. energy: -1.619 local terms energy: -197.971551 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -29.060 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -489.643815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.643815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.643815 (E_RNA) where: Base-Base interactions energy: -301.520 where: short stacking energy: -146.313 Base-Backbone interact. energy: 1.730 local terms energy: -189.853989 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -36.726 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -433.433471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.433471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.433471 (E_RNA) where: Base-Base interactions energy: -286.022 where: short stacking energy: -132.833 Base-Backbone interact. energy: 0.562 local terms energy: -147.973039 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -465.828298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.828298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.828298 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -136.657 Base-Backbone interact. energy: -2.254 local terms energy: -153.580065 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.479 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -375.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.635917 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -116.506 Base-Backbone interact. energy: -3.278 local terms energy: -134.079303 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -11.286 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: 60 Temperature: 1.300000 Total energy: -188.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.689753 (E_RNA) where: Base-Base interactions energy: -75.790 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.090 local terms energy: -112.810126 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -190.826771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826771 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -37.786 Base-Backbone interact. energy: 3.243 local terms energy: -110.438712 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: 13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -731.948949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.948949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.948949 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -218.861 Base-Backbone interact. energy: -0.484 local terms energy: -229.884511 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -66.860 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -668.522507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.522507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.522507 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -206.620 Base-Backbone interact. energy: -0.175 local terms energy: -233.950879 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -39.716 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -597.793958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793958 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -159.654 Base-Backbone interact. energy: -1.419 local terms energy: -172.154466 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -596.965850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965850 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.849 local terms energy: -199.777020 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -493.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.013641 (E_RNA) where: Base-Base interactions energy: -325.560 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.527 local terms energy: -166.927012 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -418.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940561 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.696 local terms energy: -170.778400 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -25.621 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -474.920600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.920600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.920600 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -131.511 Base-Backbone interact. energy: -1.041 local terms energy: -171.298344 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -396.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.958715 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -110.126 Base-Backbone interact. energy: 2.025 local terms energy: -156.403105 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -187.027745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.027745 (E_RNA) where: Base-Base interactions energy: -70.823 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.483 local terms energy: -115.721448 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: 7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -192.386427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.386427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.386427 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.239 local terms energy: -125.253813 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -734.446981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.446981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.446981 (E_RNA) where: Base-Base interactions energy: -504.502 where: short stacking energy: -213.211 Base-Backbone interact. energy: 0.440 local terms energy: -230.385291 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.940 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -642.749873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.749873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.749873 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.193 local terms energy: -224.585303 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -607.958331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958331 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.971 local terms energy: -199.554268 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -591.461901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461901 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -163.298 Base-Backbone interact. energy: -1.415 local terms energy: -170.199559 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -504.703793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.703793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.703793 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -151.741 Base-Backbone interact. energy: -1.349 local terms energy: -184.132220 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -26.672 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -415.460624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460624 (E_RNA) where: Base-Base interactions energy: -243.800 where: short stacking energy: -127.277 Base-Backbone interact. energy: -3.143 local terms energy: -168.517965 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -22.187 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -491.562940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.562940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.562940 (E_RNA) where: Base-Base interactions energy: -319.545 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.598 local terms energy: -171.420684 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -381.172452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172452 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -109.991 Base-Backbone interact. energy: -1.147 local terms energy: -150.067763 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -238.323019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323019 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.941 local terms energy: -122.819856 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -183.584272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.584272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.584272 (E_RNA) where: Base-Base interactions energy: -75.914 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.936 local terms energy: -106.734257 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -0.007 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -721.253357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.253357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.253357 (E_RNA) where: Base-Base interactions energy: -510.229 where: short stacking energy: -229.526 Base-Backbone interact. energy: -0.117 local terms energy: -210.908038 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -635.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.884675 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -197.371 Base-Backbone interact. energy: -0.096 local terms energy: -217.182680 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -56.867 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: 63 Temperature: 1.000000 Total energy: -613.505856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.505856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.505856 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -184.308 Base-Backbone interact. energy: 0.645 local terms energy: -211.841659 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -54.054 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -597.610217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.610217 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -169.142 Base-Backbone interact. energy: -2.139 local terms energy: -181.832314 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -506.825117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825117 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.689 local terms energy: -193.884105 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -43.855 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -501.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437472 (E_RNA) where: Base-Base interactions energy: -316.589 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.451 local terms energy: -184.397295 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -407.719872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.719872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.719872 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -123.011 Base-Backbone interact. energy: 0.943 local terms energy: -144.585538 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -405.593383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.593383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.593383 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.419 local terms energy: -149.667470 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -245.716574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.716574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.716574 (E_RNA) where: Base-Base interactions energy: -127.792 where: short stacking energy: -67.656 Base-Backbone interact. energy: 3.275 local terms energy: -121.199592 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -205.711885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.711885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.711885 (E_RNA) where: Base-Base interactions energy: -95.791 where: short stacking energy: -46.863 Base-Backbone interact. energy: 0.286 local terms energy: -110.207644 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 12.419 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -722.798591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.798591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.798591 (E_RNA) where: Base-Base interactions energy: -503.578 where: short stacking energy: -220.393 Base-Backbone interact. energy: 0.967 local terms energy: -220.188285 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -63.716 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -642.779308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.779308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.779308 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -200.641 Base-Backbone interact. energy: -0.141 local terms energy: -226.215439 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -66.163 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -629.831344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.831344 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -213.061 Base-Backbone interact. energy: -0.825 local terms energy: -208.751910 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -64.325 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -577.812333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812333 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -164.034 Base-Backbone interact. energy: -1.560 local terms energy: -166.379491 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -543.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621088 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.403 local terms energy: -180.443451 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -520.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763148 (E_RNA) where: Base-Base interactions energy: -338.974 where: short stacking energy: -139.656 Base-Backbone interact. energy: -1.415 local terms energy: -180.374305 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -44.231 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -419.746360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.746360 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -121.320 Base-Backbone interact. energy: 0.423 local terms energy: -159.372279 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -430.230856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.230856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230856 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -119.658 Base-Backbone interact. energy: 0.127 local terms energy: -171.800195 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -235.052649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.052649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.052649 (E_RNA) where: Base-Base interactions energy: -110.524 where: short stacking energy: -79.235 Base-Backbone interact. energy: -1.238 local terms energy: -123.290770 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -194.781877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781877 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.973 local terms energy: -125.794880 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -745.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.040197 (E_RNA) where: Base-Base interactions energy: -524.407 where: short stacking energy: -226.878 Base-Backbone interact. energy: -0.849 local terms energy: -219.783843 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -653.696735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.696735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.696735 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -212.586 Base-Backbone interact. energy: 0.305 local terms energy: -204.337613 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -637.824122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.824122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.824122 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -202.544 Base-Backbone interact. energy: 0.410 local terms energy: -217.737990 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -60.105 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -578.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427885 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.583 local terms energy: -185.189085 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -37.414 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -557.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577822 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.664 local terms energy: -195.666065 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.267 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -540.172564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.172564 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.838 local terms energy: -179.152705 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.936 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -419.894920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.894920 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -128.359 Base-Backbone interact. energy: 1.258 local terms energy: -150.300153 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -26.234 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -397.711880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.711880 (E_RNA) where: Base-Base interactions energy: -239.389 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.754 local terms energy: -157.568925 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -20.662 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -257.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093016 (E_RNA) where: Base-Base interactions energy: -108.913 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.464 local terms energy: -147.716712 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -186.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.798603 (E_RNA) where: Base-Base interactions energy: -83.504 where: short stacking energy: -53.322 Base-Backbone interact. energy: -0.212 local terms energy: -103.082592 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: 2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -717.678908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.678908 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -215.856 Base-Backbone interact. energy: -0.825 local terms energy: -212.081707 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -647.415444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.415444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.415444 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -189.030 Base-Backbone interact. energy: -0.029 local terms energy: -205.666965 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -60.160 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -623.438139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.438139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.438139 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -196.053 Base-Backbone interact. energy: -0.882 local terms energy: -214.797296 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -23.557 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -586.054327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054327 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -178.132 Base-Backbone interact. energy: -0.580 local terms energy: -170.826956 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.752244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752244 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -164.522 Base-Backbone interact. energy: -1.029 local terms energy: -182.811914 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -46.664 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -502.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201665 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.499 local terms energy: -183.040260 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -44.172 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -475.474115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474115 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.359 local terms energy: -170.647563 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -35.901 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -430.119474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.119474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119474 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.581 local terms energy: -159.719175 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -245.887404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.887404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.887404 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -68.129 Base-Backbone interact. energy: 0.140 local terms energy: -127.364052 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -185.954515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.954515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954515 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -66.412 Base-Backbone interact. energy: 1.121 local terms energy: -117.121600 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -3.739 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -732.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.999426 (E_RNA) where: Base-Base interactions energy: -517.869 where: short stacking energy: -221.717 Base-Backbone interact. energy: 0.447 local terms energy: -215.578043 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -648.729970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.729970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.729970 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -197.867 Base-Backbone interact. energy: 0.191 local terms energy: -214.259157 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -27.719 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -617.008679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.008679 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -180.737 Base-Backbone interact. energy: -0.620 local terms energy: -219.239426 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -603.874653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.874653 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.505 local terms energy: -201.715896 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -546.624196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624196 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.014 local terms energy: -168.593622 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -35.436 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -500.960418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.960418 (E_RNA) where: Base-Base interactions energy: -325.040 where: short stacking energy: -157.218 Base-Backbone interact. energy: 2.656 local terms energy: -178.576442 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -451.877570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.877570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.877570 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.859 local terms energy: -162.238338 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -406.889643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.889643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.889643 (E_RNA) where: Base-Base interactions energy: -267.241 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.687 local terms energy: -138.962044 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -253.998021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.998021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.998021 (E_RNA) where: Base-Base interactions energy: -126.616 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.351 local terms energy: -127.030948 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -2.965 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: 67 Temperature: 1.350000 Total energy: -181.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.030255 (E_RNA) where: Base-Base interactions energy: -52.469 where: short stacking energy: -51.540 Base-Backbone interact. energy: 0.333 local terms energy: -128.894562 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: 10.152 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -727.325700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.325700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.325700 (E_RNA) where: Base-Base interactions energy: -497.926 where: short stacking energy: -217.515 Base-Backbone interact. energy: -2.039 local terms energy: -227.360411 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -641.760795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.760795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.760795 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -211.076 Base-Backbone interact. energy: -0.011 local terms energy: -205.562398 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -627.966146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.966146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966146 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -205.113 Base-Backbone interact. energy: -0.731 local terms energy: -206.053930 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -603.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208984 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -187.877 Base-Backbone interact. energy: -0.846 local terms energy: -182.453047 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -563.546508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546508 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -174.695 Base-Backbone interact. energy: 1.404 local terms energy: -182.958137 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -501.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031770 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.288 local terms energy: -170.199298 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.212 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -397.019831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019831 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.744 local terms energy: -155.183726 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -27.342 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -395.544010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544010 (E_RNA) where: Base-Base interactions energy: -248.074 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.112 local terms energy: -147.358342 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -32.878 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -259.702606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.702606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.702606 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.359 local terms energy: -126.741186 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -4.239 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -171.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.115783 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -49.828 Base-Backbone interact. energy: 2.259 local terms energy: -106.321522 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: 7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -722.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.269199 (E_RNA) where: Base-Base interactions energy: -491.084 where: short stacking energy: -204.289 Base-Backbone interact. energy: -0.087 local terms energy: -231.097562 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -28.511 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -650.387097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.387097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.387097 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -200.419 Base-Backbone interact. energy: -0.659 local terms energy: -227.626815 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -633.182607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.182607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.182607 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -193.086 Base-Backbone interact. energy: -0.859 local terms energy: -216.693839 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -54.721 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -596.192886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.192886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192886 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -170.138 Base-Backbone interact. energy: -1.194 local terms energy: -202.474690 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.751 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -553.920675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.920675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920675 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -154.238 Base-Backbone interact. energy: 0.163 local terms energy: -186.072461 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -524.454670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454670 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.962 local terms energy: -186.701435 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -41.720 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -422.489044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.489044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489044 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.251 local terms energy: -155.261785 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -29.893 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: 69 Temperature: 1.250000 Total energy: -419.144381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144381 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -103.150 Base-Backbone interact. energy: -1.906 local terms energy: -156.061156 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -295.006926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.006926 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.121 local terms energy: -147.024007 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -188.786374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.786374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.786374 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.329 local terms energy: -125.127622 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -726.670263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.670263 (E_RNA) where: Base-Base interactions energy: -513.363 where: short stacking energy: -219.291 Base-Backbone interact. energy: -0.604 local terms energy: -212.702619 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -621.568141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.568141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.568141 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -184.116 Base-Backbone interact. energy: -0.934 local terms energy: -223.493595 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -641.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.085134 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -187.200 Base-Backbone interact. energy: -1.422 local terms energy: -212.982937 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -598.142766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142766 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.533 local terms energy: -218.379674 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -524.433173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433173 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.373 local terms energy: -184.686591 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -25.749 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -549.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551042 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -150.772 Base-Backbone interact. energy: -1.200 local terms energy: -160.752506 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -434.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.342990 (E_RNA) where: Base-Base interactions energy: -266.920 where: short stacking energy: -133.120 Base-Backbone interact. energy: -1.208 local terms energy: -166.214874 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -408.908515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.908515 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -113.455 Base-Backbone interact. energy: 3.286 local terms energy: -160.611902 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -296.834533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.834533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.834533 (E_RNA) where: Base-Base interactions energy: -162.609 where: short stacking energy: -76.270 Base-Backbone interact. energy: 1.995 local terms energy: -136.220484 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -192.169128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.169128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.169128 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -56.910 Base-Backbone interact. energy: 0.044 local terms energy: -126.146256 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -4.047 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -731.022513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.022513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.022513 (E_RNA) where: Base-Base interactions energy: -499.774 where: short stacking energy: -217.695 Base-Backbone interact. energy: -0.266 local terms energy: -230.982494 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -655.498863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.498863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.498863 (E_RNA) where: Base-Base interactions energy: -460.785 where: short stacking energy: -201.211 Base-Backbone interact. energy: 0.758 local terms energy: -195.472012 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -602.123609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123609 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.242 local terms energy: -212.393210 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -60.569 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484173 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -186.592 Base-Backbone interact. energy: -0.618 local terms energy: -208.189159 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -538.873316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.873316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873316 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.301 local terms energy: -188.417486 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -550.335502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335502 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -135.250 Base-Backbone interact. energy: -1.488 local terms energy: -166.915743 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -421.664023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.664023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.664023 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.559 local terms energy: -144.701872 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -371.669324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.669324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.669324 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.718 local terms energy: -151.220066 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -292.421869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.421869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421869 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -89.712 Base-Backbone interact. energy: 1.874 local terms energy: -119.371392 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -180.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.736556 (E_RNA) where: Base-Base interactions energy: -66.730 where: short stacking energy: -53.178 Base-Backbone interact. energy: 0.783 local terms energy: -114.789661 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: 3.718 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -722.153516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.153516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.153516 (E_RNA) where: Base-Base interactions energy: -489.789 where: short stacking energy: -215.795 Base-Backbone interact. energy: -0.016 local terms energy: -232.348256 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -69.041 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -656.187490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.187490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.187490 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -195.372 Base-Backbone interact. energy: -1.020 local terms energy: -213.975579 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -622.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.012913 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -196.007 Base-Backbone interact. energy: -0.059 local terms energy: -198.650281 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -56.356 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.158997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158997 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.464 local terms energy: -200.853464 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -28.329 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -506.237368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237368 (E_RNA) where: Base-Base interactions energy: -331.750 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.200 local terms energy: -174.287597 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.676 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -568.236461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236461 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -147.443 Base-Backbone interact. energy: -1.079 local terms energy: -186.046588 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -475.123454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.123454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123454 (E_RNA) where: Base-Base interactions energy: -302.503 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.726 local terms energy: -171.893747 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -33.720 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -383.331328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.331328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331328 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.279 local terms energy: -137.905989 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -13.919 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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -243.434255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.434255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.434255 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -87.806 Base-Backbone interact. energy: -1.561 local terms energy: -112.445029 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -194.878668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878668 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.827 local terms energy: -112.972324 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -3.375 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -728.915611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.915611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.915611 (E_RNA) where: Base-Base interactions energy: -503.696 where: short stacking energy: -214.925 Base-Backbone interact. energy: -0.020 local terms energy: -225.200059 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -655.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.119104 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -196.299 Base-Backbone interact. energy: 0.095 local terms energy: -216.314957 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -638.355057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.355057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.355057 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -183.664 Base-Backbone interact. energy: -1.870 local terms energy: -191.366971 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -621.312269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.312269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312269 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -187.622 Base-Backbone interact. energy: 0.303 local terms energy: -206.448603 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -509.993584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993584 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -164.513 Base-Backbone interact. energy: -1.892 local terms energy: -184.968073 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -542.818496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818496 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.875 local terms energy: -173.731044 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -465.540031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.540031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540031 (E_RNA) where: Base-Base interactions energy: -317.587 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.371 local terms energy: -147.581510 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -382.872158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.872158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.872158 (E_RNA) where: Base-Base interactions energy: -241.657 where: short stacking energy: -115.319 Base-Backbone interact. energy: 0.346 local terms energy: -141.561483 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -16.984 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -262.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.127144 (E_RNA) where: Base-Base interactions energy: -116.721 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.953 local terms energy: -144.452551 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -173.865358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.865358 (E_RNA) where: Base-Base interactions energy: -63.053 where: short stacking energy: -47.058 Base-Backbone interact. energy: 1.270 local terms energy: -112.081715 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -727.324097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.324097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.324097 (E_RNA) where: Base-Base interactions energy: -495.497 where: short stacking energy: -217.550 Base-Backbone interact. energy: -0.265 local terms energy: -231.562065 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -639.751729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.751729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.751729 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -185.152 Base-Backbone interact. energy: -2.341 local terms energy: -207.605282 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -618.904639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.904639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.904639 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -187.229 Base-Backbone interact. energy: 0.277 local terms energy: -210.495259 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -611.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880836 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.012 local terms energy: -196.968849 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -571.229997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229997 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.933 local terms energy: -179.573461 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -489.387053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.387053 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -135.098 Base-Backbone interact. energy: 0.431 local terms energy: -168.644729 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -388.540707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.540707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.540707 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.554 local terms energy: -140.492406 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -23.097 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -415.403784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.403784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.403784 (E_RNA) where: Base-Base interactions energy: -264.829 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.280 local terms energy: -149.294907 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -12.979 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -270.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703534 (E_RNA) where: Base-Base interactions energy: -136.117 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.386 local terms energy: -134.200823 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -228.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195475 (E_RNA) where: Base-Base interactions energy: -107.474 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.802 local terms energy: -119.919477 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -723.643991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.643991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.643991 (E_RNA) where: Base-Base interactions energy: -497.372 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.066 local terms energy: -226.206141 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -624.640134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640134 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.210 local terms energy: -216.782732 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -614.088002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.088002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.088002 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.232 local terms energy: -196.286887 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -46.901 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -569.762300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762300 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -148.888 Base-Backbone interact. energy: -1.252 local terms energy: -168.050295 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -591.257522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257522 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.215 local terms energy: -186.984458 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -437.576601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576601 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.514 local terms energy: -164.101078 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -468.319599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.319599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319599 (E_RNA) where: Base-Base interactions energy: -304.704 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.293 local terms energy: -163.322583 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -409.642009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.642009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.642009 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -123.642 Base-Backbone interact. energy: 3.620 local terms energy: -139.119928 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -287.592147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.592147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592147 (E_RNA) where: Base-Base interactions energy: -151.180 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.300 local terms energy: -136.111462 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -203.218514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218514 (E_RNA) where: Base-Base interactions energy: -105.689 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.494 local terms energy: -97.035734 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: 8.462 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -731.945070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.945070 (E_RNA) where: Base-Base interactions energy: -504.063 where: short stacking energy: -225.980 Base-Backbone interact. energy: -0.292 local terms energy: -227.590369 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -619.474936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.474936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.474936 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -195.025 Base-Backbone interact. energy: -0.849 local terms energy: -214.714755 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.935017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935017 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.274 local terms energy: -203.796034 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -604.706432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706432 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.615 local terms energy: -184.677233 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -611.651550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651550 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.333 local terms energy: -176.953090 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -424.341506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.341506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.341506 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -122.822 Base-Backbone interact. energy: 1.632 local terms energy: -159.625415 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -417.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.818456 (E_RNA) where: Base-Base interactions energy: -263.658 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.435 local terms energy: -153.725689 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -471.637648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.637648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.637648 (E_RNA) where: Base-Base interactions energy: -304.263 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.037 local terms energy: -167.337867 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.813 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -183.858162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.858162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.858162 (E_RNA) where: Base-Base interactions energy: -72.561 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.267 local terms energy: -111.030038 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -206.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.439984 (E_RNA) where: Base-Base interactions energy: -99.595 where: short stacking energy: -56.710 Base-Backbone interact. energy: 0.097 local terms energy: -106.941651 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: 6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -727.536953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.536953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.536953 (E_RNA) where: Base-Base interactions energy: -501.876 where: short stacking energy: -215.590 Base-Backbone interact. energy: -0.789 local terms energy: -224.872153 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -34.476 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -635.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.228932 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -202.448 Base-Backbone interact. energy: 0.748 local terms energy: -223.891276 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -601.959758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959758 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -197.875 Base-Backbone interact. energy: -0.820 local terms energy: -198.067869 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -51.941 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -609.359916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.359916 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.979 local terms energy: -198.367096 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -583.936443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936443 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.535 local terms energy: -180.133555 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -452.636857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.636857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.636857 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -144.591 Base-Backbone interact. energy: 4.165 local terms energy: -167.895069 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -29.706 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -430.987288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.987288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987288 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -141.057 Base-Backbone interact. energy: 0.840 local terms energy: -149.664912 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -25.856 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: 77 Temperature: 1.250000 Total energy: -462.705357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.705357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.705357 (E_RNA) where: Base-Base interactions energy: -287.308 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.301 local terms energy: -175.095866 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -201.983387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983387 (E_RNA) where: Base-Base interactions energy: -87.501 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.901 local terms energy: -113.581865 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -219.805789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.805789 (E_RNA) where: Base-Base interactions energy: -105.253 where: short stacking energy: -77.624 Base-Backbone interact. energy: 2.549 local terms energy: -117.101607 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: 6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -731.099165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.099165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.099165 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -216.078 Base-Backbone interact. energy: -1.883 local terms energy: -221.252192 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -66.254 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -629.457790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.457790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.457790 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -188.923 Base-Backbone interact. energy: -0.028 local terms energy: -211.078852 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -627.352602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.352602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.352602 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.425 local terms energy: -196.991675 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -605.418315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.418315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418315 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -183.072 Base-Backbone interact. energy: -0.769 local terms energy: -212.002466 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -52.432 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -588.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862274 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.450 local terms energy: -167.906106 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -436.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.962691 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -133.257 Base-Backbone interact. energy: -1.099 local terms energy: -166.940101 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -471.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.229401 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -156.790 Base-Backbone interact. energy: 0.305 local terms energy: -160.655360 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -34.203 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -421.227034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227034 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -124.722 Base-Backbone interact. energy: -1.303 local terms energy: -162.563073 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -28.364 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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -252.114867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.114867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.114867 (E_RNA) where: Base-Base interactions energy: -138.997 where: short stacking energy: -84.258 Base-Backbone interact. energy: 1.628 local terms energy: -114.745363 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -187.269835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.269835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.269835 (E_RNA) where: Base-Base interactions energy: -67.031 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.755 local terms energy: -119.483318 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -726.102335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.102335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.102335 (E_RNA) where: Base-Base interactions energy: -498.710 where: short stacking energy: -208.076 Base-Backbone interact. energy: -0.828 local terms energy: -226.564916 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -63.547 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -653.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.815698 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -203.886 Base-Backbone interact. energy: 0.394 local terms energy: -210.290105 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -626.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.500045 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.071 local terms energy: -201.326569 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -30.242 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -598.052374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052374 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -183.631 Base-Backbone interact. energy: -1.739 local terms energy: -196.168446 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -561.243681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.243681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243681 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -138.279 Base-Backbone interact. energy: 0.460 local terms energy: -165.082122 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -476.996810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996810 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.469 local terms energy: -154.413552 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -387.124471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124471 (E_RNA) where: Base-Base interactions energy: -238.903 where: short stacking energy: -119.203 Base-Backbone interact. energy: 4.011 local terms energy: -152.232879 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -372.599489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.599489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.599489 (E_RNA) where: Base-Base interactions energy: -219.389 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.415 local terms energy: -152.795104 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -288.128912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.128912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.128912 (E_RNA) where: Base-Base interactions energy: -168.970 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.578 local terms energy: -118.581576 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -178.966398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.966398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.966398 (E_RNA) where: Base-Base interactions energy: -64.292 where: short stacking energy: -39.619 Base-Backbone interact. energy: -1.731 local terms energy: -112.944279 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -715.384083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.384083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.384083 (E_RNA) where: Base-Base interactions energy: -491.656 where: short stacking energy: -213.481 Base-Backbone interact. energy: 0.078 local terms energy: -223.806289 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -661.577776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.577776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.577776 (E_RNA) where: Base-Base interactions energy: -451.879 where: short stacking energy: -209.244 Base-Backbone interact. energy: -0.800 local terms energy: -208.898893 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.405826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405826 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -178.290 Base-Backbone interact. energy: 0.195 local terms energy: -205.060516 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -620.898746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.898746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.898746 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -190.539 Base-Backbone interact. energy: 1.903 local terms energy: -195.587837 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -56.998 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -507.590893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.590893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590893 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.372 local terms energy: -181.357853 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -34.260 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: 80 Temperature: 1.150000 Total energy: -554.138618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138618 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -146.095 Base-Backbone interact. energy: 0.740 local terms energy: -174.800016 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -393.839002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.839002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839002 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.651 local terms energy: -165.983587 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -20.706 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -373.766861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766861 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.216 local terms energy: -144.675159 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -281.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.742128 (E_RNA) where: Base-Base interactions energy: -151.838 where: short stacking energy: -80.699 Base-Backbone interact. energy: 0.092 local terms energy: -129.995954 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -189.981221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981221 (E_RNA) where: Base-Base interactions energy: -68.102 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.667 local terms energy: -121.212865 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -718.842282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.842282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.842282 (E_RNA) where: Base-Base interactions energy: -494.991 where: short stacking energy: -213.531 Base-Backbone interact. energy: -0.657 local terms energy: -223.194607 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -644.754191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.754191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.754191 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -199.222 Base-Backbone interact. energy: 0.078 local terms energy: -209.209213 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -612.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642306 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.742 local terms energy: -212.258701 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -632.312942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.312942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.312942 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.479 local terms energy: -210.962506 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -522.855123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855123 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.458 local terms energy: -170.518695 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -37.034 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992827 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -141.436 Base-Backbone interact. energy: 2.133 local terms energy: -171.791591 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -34.268 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -398.806515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.806515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.806515 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -131.790 Base-Backbone interact. energy: 1.487 local terms energy: -155.972911 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -306.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.434507 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -76.318 Base-Backbone interact. energy: -1.759 local terms energy: -151.504711 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -372.685181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685181 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -101.227 Base-Backbone interact. energy: 0.012 local terms energy: -139.303218 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -197.152822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.152822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152822 (E_RNA) where: Base-Base interactions energy: -72.747 where: short stacking energy: -59.967 Base-Backbone interact. energy: -1.020 local terms energy: -123.385569 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -717.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.394788 (E_RNA) where: Base-Base interactions energy: -494.172 where: short stacking energy: -209.701 Base-Backbone interact. energy: -0.064 local terms energy: -223.159681 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -62.816 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -645.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.804405 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -206.777 Base-Backbone interact. energy: -1.835 local terms energy: -226.159638 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -59.746 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -628.560034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.560034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.560034 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -192.640 Base-Backbone interact. energy: 0.585 local terms energy: -205.470679 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -594.838435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838435 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -176.784 Base-Backbone interact. energy: 1.575 local terms energy: -197.317641 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.427 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.629177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629177 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -141.123 Base-Backbone interact. energy: 0.531 local terms energy: -166.624984 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -509.384790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.384790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.384790 (E_RNA) where: Base-Base interactions energy: -336.297 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.487 local terms energy: -172.600614 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -36.173 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -407.397313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.397313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.397313 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.715 local terms energy: -155.020501 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -25.819 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -313.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560489 (E_RNA) where: Base-Base interactions energy: -188.642 where: short stacking energy: -111.713 Base-Backbone interact. energy: 0.564 local terms energy: -125.482475 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -9.408 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -371.307124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.307124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.307124 (E_RNA) where: Base-Base interactions energy: -221.826 where: short stacking energy: -110.971 Base-Backbone interact. energy: 1.009 local terms energy: -150.490519 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -18.219 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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -243.838029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.838029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.838029 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.031 local terms energy: -132.385853 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -721.039799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.039799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.039799 (E_RNA) where: Base-Base interactions energy: -508.507 where: short stacking energy: -213.988 Base-Backbone interact. energy: -1.414 local terms energy: -211.119572 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -64.307 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -656.208779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.208779 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -204.442 Base-Backbone interact. energy: -0.602 local terms energy: -219.269951 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -638.202507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.202507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.202507 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -201.651 Base-Backbone interact. energy: -0.026 local terms energy: -198.877087 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -58.101 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -605.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285608 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -191.945 Base-Backbone interact. energy: -1.430 local terms energy: -210.155778 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -564.409508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409508 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.333 local terms energy: -175.304698 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -484.176365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.176365 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -141.156 Base-Backbone interact. energy: -1.746 local terms energy: -168.415482 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -473.807964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807964 (E_RNA) where: Base-Base interactions energy: -307.870 where: short stacking energy: -119.036 Base-Backbone interact. energy: -1.080 local terms energy: -164.857233 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -28.736 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -365.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053827 (E_RNA) where: Base-Base interactions energy: -215.520 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.714 local terms energy: -148.819846 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -21.834 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -310.953791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.953791 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.998 local terms energy: -123.938231 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -242.260925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.260925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.260925 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.738 local terms energy: -129.204818 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -719.114809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.114809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.114809 (E_RNA) where: Base-Base interactions energy: -499.859 where: short stacking energy: -212.713 Base-Backbone interact. energy: -0.716 local terms energy: -218.539588 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -639.705075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705075 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -200.293 Base-Backbone interact. energy: -0.449 local terms energy: -215.913290 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -639.195199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.195199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.195199 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -206.391 Base-Backbone interact. energy: -0.243 local terms energy: -214.103551 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -621.791471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.791471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.791471 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -187.248 Base-Backbone interact. energy: 0.956 local terms energy: -208.105093 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -548.725317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725317 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.642 local terms energy: -174.812158 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -33.015 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -489.622459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622459 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.177 local terms energy: -174.525734 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -430.393654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.393654 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -130.427 Base-Backbone interact. energy: 5.541 local terms energy: -158.148087 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -371.874441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.874441 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -105.408 Base-Backbone interact. energy: -1.273 local terms energy: -144.712698 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -325.697970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697970 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.486 local terms energy: -138.817456 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.319 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -181.145900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.145900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.145900 (E_RNA) where: Base-Base interactions energy: -79.781 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.404 local terms energy: -100.960848 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: 5.490 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -719.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.839259 (E_RNA) where: Base-Base interactions energy: -511.084 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.852 local terms energy: -207.903755 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -654.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.514660 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -202.971 Base-Backbone interact. energy: -0.309 local terms energy: -212.075662 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -613.667604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.667604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667604 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -185.418 Base-Backbone interact. energy: -0.877 local terms energy: -199.208629 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -611.678830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678830 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -190.174 Base-Backbone interact. energy: -1.071 local terms energy: -196.709318 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -50.368 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -548.237747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237747 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -138.693 Base-Backbone interact. energy: 0.802 local terms energy: -174.543400 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -31.822 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -485.559174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.559174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559174 (E_RNA) where: Base-Base interactions energy: -310.630 where: short stacking energy: -128.133 Base-Backbone interact. energy: 0.078 local terms energy: -175.007699 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -433.149223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.149223 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -121.608 Base-Backbone interact. energy: -1.137 local terms energy: -150.212443 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -25.829 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -364.206038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.206038 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.663 local terms energy: -140.928334 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -307.817111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.817111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.817111 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.606 local terms energy: -128.059102 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -179.591817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.591817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.591817 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.559 local terms energy: -106.848740 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -722.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.345205 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -212.652 Base-Backbone interact. energy: -0.790 local terms energy: -217.117726 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -632.123745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.123745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.123745 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -200.974 Base-Backbone interact. energy: -0.945 local terms energy: -206.247199 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -616.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.356376 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -192.677 Base-Backbone interact. energy: -1.064 local terms energy: -199.906088 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -57.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -627.227057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.227057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.227057 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.168 local terms energy: -204.067973 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -61.797 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -547.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139726 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -158.884 Base-Backbone interact. energy: 0.263 local terms energy: -185.082884 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -463.836288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.836288 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.458 local terms energy: -161.512024 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -28.837 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -400.302763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.302763 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -105.021 Base-Backbone interact. energy: -1.062 local terms energy: -143.993458 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -361.243666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.243666 (E_RNA) where: Base-Base interactions energy: -218.894 where: short stacking energy: -92.756 Base-Backbone interact. energy: -1.193 local terms energy: -141.156953 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -305.603080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.603080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.603080 (E_RNA) where: Base-Base interactions energy: -166.858 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.908 local terms energy: -137.836762 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -185.140699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.140699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.140699 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.503 local terms energy: -116.895373 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -726.564676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.564676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.564676 (E_RNA) where: Base-Base interactions energy: -498.531 where: short stacking energy: -213.597 Base-Backbone interact. energy: -0.563 local terms energy: -227.470810 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -640.062190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.062190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.062190 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -193.340 Base-Backbone interact. energy: -1.621 local terms energy: -212.640967 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -627.295200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.295200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295200 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -200.206 Base-Backbone interact. energy: -1.216 local terms energy: -216.943969 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -27.388 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -639.558560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.558560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.558560 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -199.241 Base-Backbone interact. energy: -0.173 local terms energy: -210.726585 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -61.145 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -546.750362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750362 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -149.022 Base-Backbone interact. energy: -2.999 local terms energy: -181.067773 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.303 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: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -499.244403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.244403 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.636 local terms energy: -171.124374 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -408.879237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.879237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.879237 (E_RNA) where: Base-Base interactions energy: -249.590 where: short stacking energy: -120.805 Base-Backbone interact. energy: 0.426 local terms energy: -159.715213 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -404.061377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.061377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.061377 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.387 local terms energy: -159.251311 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -28.995 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -305.639142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.639142 (E_RNA) where: Base-Base interactions energy: -163.037 where: short stacking energy: -94.613 Base-Backbone interact. energy: -0.440 local terms energy: -142.162403 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.107 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -185.988991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.988991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.988991 (E_RNA) where: Base-Base interactions energy: -77.468 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.880 local terms energy: -107.641254 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -722.942641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.942641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.942641 (E_RNA) where: Base-Base interactions energy: -503.292 where: short stacking energy: -210.688 Base-Backbone interact. energy: -1.009 local terms energy: -218.641436 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -641.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.512914 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.196 local terms energy: -206.366896 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -53.102 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -655.109335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.109335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.109335 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -196.446 Base-Backbone interact. energy: -0.591 local terms energy: -210.489207 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -59.137 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -598.537665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537665 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -185.558 Base-Backbone interact. energy: -1.096 local terms energy: -205.984262 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -555.391131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391131 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -160.147 Base-Backbone interact. energy: 0.281 local terms energy: -186.028850 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -530.567465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567465 (E_RNA) where: Base-Base interactions energy: -372.998 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.567 local terms energy: -157.002753 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.997 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: 88 Temperature: 1.200000 Total energy: -410.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.964366 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.835 local terms energy: -148.414539 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -383.949529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.949529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.949529 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -130.735 Base-Backbone interact. energy: 2.996 local terms energy: -140.151707 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -26.844 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -321.979726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.979726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.979726 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -87.479 Base-Backbone interact. energy: 0.223 local terms energy: -134.133976 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -230.511084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.511084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.511084 (E_RNA) where: Base-Base interactions energy: -112.504 where: short stacking energy: -71.988 Base-Backbone interact. energy: -1.269 local terms energy: -116.738221 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -726.938443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.938443 (E_RNA) where: Base-Base interactions energy: -500.005 where: short stacking energy: -212.771 Base-Backbone interact. energy: -0.123 local terms energy: -226.810701 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -668.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.049534 (E_RNA) where: Base-Base interactions energy: -455.244 where: short stacking energy: -197.591 Base-Backbone interact. energy: -0.356 local terms energy: -212.450014 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -627.934617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.934617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.934617 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -191.032 Base-Backbone interact. energy: -1.244 local terms energy: -204.122506 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -607.250447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.250447 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -182.136 Base-Backbone interact. energy: -0.835 local terms energy: -204.433275 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -575.531597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.531597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531597 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -169.879 Base-Backbone interact. energy: -1.600 local terms energy: -175.354404 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -555.639438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639438 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -142.253 Base-Backbone interact. energy: -2.304 local terms energy: -175.410352 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -421.529531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.529531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.529531 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.524 local terms energy: -162.814558 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -382.977568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.977568 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.432 local terms energy: -145.573559 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -331.084773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084773 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.937 local terms energy: -156.647017 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -247.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.227340 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -68.463 Base-Backbone interact. energy: 3.080 local terms energy: -121.400357 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -729.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.430323 (E_RNA) where: Base-Base interactions energy: -511.451 where: short stacking energy: -212.425 Base-Backbone interact. energy: -0.148 local terms energy: -217.831008 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -31.500 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -667.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.086229 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -192.448 Base-Backbone interact. energy: 0.967 local terms energy: -221.208195 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -56.702 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -627.880998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.880998 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -196.074 Base-Backbone interact. energy: -0.350 local terms energy: -205.570432 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -608.891215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891215 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.251 local terms energy: -191.958987 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -562.145471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145471 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -150.269 Base-Backbone interact. energy: -1.015 local terms energy: -167.069127 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -32.674 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -522.714397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714397 (E_RNA) where: Base-Base interactions energy: -341.772 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.187 local terms energy: -180.755449 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -375.457658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.457658 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.512 local terms energy: -149.564855 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -422.847529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.847529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.847529 (E_RNA) where: Base-Base interactions energy: -281.050 where: short stacking energy: -120.015 Base-Backbone interact. energy: 0.883 local terms energy: -142.680295 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -250.037535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.037535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.037535 (E_RNA) where: Base-Base interactions energy: -113.226 where: short stacking energy: -55.309 Base-Backbone interact. energy: 3.645 local terms energy: -140.456781 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -301.024067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.024067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.024067 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -79.145 Base-Backbone interact. energy: 1.219 local terms energy: -123.395331 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -13.408 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -730.491278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.491278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.491278 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -215.851 Base-Backbone interact. energy: -0.570 local terms energy: -237.065235 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -672.050892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.050892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.050892 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -202.289 Base-Backbone interact. energy: -1.452 local terms energy: -221.283897 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -60.281 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: 91 Temperature: 1.000000 Total energy: -630.287153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.287153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.287153 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -193.760 Base-Backbone interact. energy: -1.101 local terms energy: -213.796658 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -568.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273851 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.675 local terms energy: -171.520750 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -32.038 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -581.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327427 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -182.409 Base-Backbone interact. energy: -0.390 local terms energy: -195.846333 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -481.622835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622835 (E_RNA) where: Base-Base interactions energy: -310.157 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.640 local terms energy: -170.826066 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -378.646388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646388 (E_RNA) where: Base-Base interactions energy: -218.791 where: short stacking energy: -111.097 Base-Backbone interact. energy: 1.826 local terms energy: -161.681420 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -419.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.530227 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.294 local terms energy: -150.712830 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -26.725 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -198.380734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.380734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.380734 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -57.686 Base-Backbone interact. energy: 0.187 local terms energy: -100.223370 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: 3.715 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -295.238303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.238303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.238303 (E_RNA) where: Base-Base interactions energy: -164.438 where: short stacking energy: -84.181 Base-Backbone interact. energy: 1.848 local terms energy: -132.648826 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -696.103313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.103313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.103313 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -206.499 Base-Backbone interact. energy: -0.672 local terms energy: -233.113183 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -37.627 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: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -709.713451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.713451 (E_RNA) where: Base-Base interactions energy: -486.846 where: short stacking energy: -199.410 Base-Backbone interact. energy: -1.984 local terms energy: -220.883266 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -623.656084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.656084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.656084 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -190.571 Base-Backbone interact. energy: -0.797 local terms energy: -212.507660 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -52.440 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798316 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -161.494 Base-Backbone interact. energy: -1.190 local terms energy: -177.487696 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -575.688950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688950 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -170.478 Base-Backbone interact. energy: -1.060 local terms energy: -182.085602 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -37.458 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -485.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266939 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.686 local terms energy: -159.873750 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -425.689115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.689115 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -130.270 Base-Backbone interact. energy: 0.304 local terms energy: -165.810184 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -366.331766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.331766 (E_RNA) where: Base-Base interactions energy: -224.892 where: short stacking energy: -93.886 Base-Backbone interact. energy: -1.521 local terms energy: -139.919613 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -294.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.570019 (E_RNA) where: Base-Base interactions energy: -155.334 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.568 local terms energy: -138.668526 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -11.359 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -276.531645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531645 (E_RNA) where: Base-Base interactions energy: -163.248 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.799 local terms energy: -112.485167 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -701.683100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.683100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.683100 (E_RNA) where: Base-Base interactions energy: -477.146 where: short stacking energy: -220.222 Base-Backbone interact. energy: -0.186 local terms energy: -224.351949 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -67.459 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -716.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.059565 (E_RNA) where: Base-Base interactions energy: -490.988 where: short stacking energy: -220.248 Base-Backbone interact. energy: 0.173 local terms energy: -225.243835 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -622.834376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.834376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.834376 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -193.041 Base-Backbone interact. energy: -1.175 local terms energy: -196.537572 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -49.913 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -612.798804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.798804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.798804 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -182.819 Base-Backbone interact. energy: 0.267 local terms energy: -206.857195 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734662 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -155.888 Base-Backbone interact. energy: 0.398 local terms energy: -175.394769 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -36.770 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -507.192255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.192255 (E_RNA) where: Base-Base interactions energy: -336.550 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.223 local terms energy: -170.419141 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -37.804 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: 93 Temperature: 1.200000 Total energy: -464.505459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.505459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.505459 (E_RNA) where: Base-Base interactions energy: -283.299 where: short stacking energy: -139.502 Base-Backbone interact. energy: 2.831 local terms energy: -184.037598 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -409.485092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.485092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.485092 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.360 local terms energy: -154.770606 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -309.044936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044936 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -93.498 Base-Backbone interact. energy: -1.762 local terms energy: -120.274822 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -228.650166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.650166 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.863 local terms energy: -126.170480 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -726.663325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.663325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.663325 (E_RNA) where: Base-Base interactions energy: -516.234 where: short stacking energy: -216.619 Base-Backbone interact. energy: -0.308 local terms energy: -210.121509 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -60.871 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -689.774387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.774387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.774387 (E_RNA) where: Base-Base interactions energy: -471.497 where: short stacking energy: -215.387 Base-Backbone interact. energy: -0.135 local terms energy: -218.142484 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -625.688079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.688079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.688079 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.211 local terms energy: -198.063975 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -607.654466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654466 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -186.008 Base-Backbone interact. energy: -1.944 local terms energy: -186.936575 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -49.552 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -533.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965252 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -167.922 Base-Backbone interact. energy: 0.070 local terms energy: -189.129093 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -39.336 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -536.515667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.515667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515667 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -130.608 Base-Backbone interact. energy: -1.317 local terms energy: -172.125472 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -446.881877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881877 (E_RNA) where: Base-Base interactions energy: -274.240 where: short stacking energy: -133.328 Base-Backbone interact. energy: -1.366 local terms energy: -171.275404 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -401.309766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.309766 (E_RNA) where: Base-Base interactions energy: -244.384 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.625 local terms energy: -156.300903 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -329.339625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.339625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339625 (E_RNA) where: Base-Base interactions energy: -180.029 where: short stacking energy: -106.521 Base-Backbone interact. energy: 1.197 local terms energy: -150.507603 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -191.286403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.286403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.286403 (E_RNA) where: Base-Base interactions energy: -89.261 where: short stacking energy: -52.792 Base-Backbone interact. energy: -1.451 local terms energy: -100.574468 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -718.987101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.987101 (E_RNA) where: Base-Base interactions energy: -494.498 where: short stacking energy: -207.061 Base-Backbone interact. energy: -1.143 local terms energy: -223.346020 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -695.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.606705 (E_RNA) where: Base-Base interactions energy: -477.590 where: short stacking energy: -209.362 Base-Backbone interact. energy: 0.973 local terms energy: -218.990092 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -58.849 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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -625.762248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.762248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.762248 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -193.511 Base-Backbone interact. energy: -0.955 local terms energy: -197.017631 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -30.010 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -626.214821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.214821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.214821 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.992 local terms energy: -198.183944 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -538.801750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801750 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -169.247 Base-Backbone interact. energy: 0.296 local terms energy: -189.265882 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -526.080656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.080656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.080656 (E_RNA) where: Base-Base interactions energy: -347.128 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.309 local terms energy: -178.643117 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -33.476 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: 95 Temperature: 1.200000 Total energy: -476.855955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855955 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -139.583 Base-Backbone interact. energy: -2.192 local terms energy: -155.292447 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -390.975430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.975430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975430 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.325 local terms energy: -163.331107 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -313.685655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.685655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.685655 (E_RNA) where: Base-Base interactions energy: -192.272 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.751 local terms energy: -120.663381 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -208.001968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.001968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.001968 (E_RNA) where: Base-Base interactions energy: -82.655 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.149 local terms energy: -125.198490 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -8.960 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -726.410254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.410254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.410254 (E_RNA) where: Base-Base interactions energy: -504.392 where: short stacking energy: -219.629 Base-Backbone interact. energy: 0.379 local terms energy: -222.397107 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -700.380842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.380842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.380842 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -206.602 Base-Backbone interact. energy: -1.590 local terms energy: -209.112663 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -60.847 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -637.502797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.502797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.502797 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -199.258 Base-Backbone interact. energy: -0.078 local terms energy: -205.214791 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -31.850 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -599.734901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734901 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -180.358 Base-Backbone interact. energy: 0.310 local terms energy: -204.577817 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -523.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132868 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -137.024 Base-Backbone interact. energy: -1.102 local terms energy: -177.420270 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -510.505492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505492 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -153.418 Base-Backbone interact. energy: 3.251 local terms energy: -176.152523 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -494.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.671288 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -147.861 Base-Backbone interact. energy: -1.703 local terms energy: -163.918846 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -35.175 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -376.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.104992 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.332 local terms energy: -152.554874 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -309.408028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.408028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408028 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.132 local terms energy: -121.525172 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -14.440 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -186.433190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.433190 (E_RNA) where: Base-Base interactions energy: -61.592 where: short stacking energy: -57.827 Base-Backbone interact. energy: 2.887 local terms energy: -127.728137 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -717.650833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.650833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.650833 (E_RNA) where: Base-Base interactions energy: -502.510 where: short stacking energy: -215.744 Base-Backbone interact. energy: 0.205 local terms energy: -215.346285 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -690.924665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.924665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.924665 (E_RNA) where: Base-Base interactions energy: -464.932 where: short stacking energy: -198.480 Base-Backbone interact. energy: -0.357 local terms energy: -225.635837 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -627.143316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.143316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143316 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -177.138 Base-Backbone interact. energy: -1.494 local terms energy: -211.049031 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -622.907269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.907269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.907269 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -188.547 Base-Backbone interact. energy: -0.835 local terms energy: -214.186946 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -53.967 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -525.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370495 (E_RNA) where: Base-Base interactions energy: -340.251 where: short stacking energy: -129.720 Base-Backbone interact. energy: -1.246 local terms energy: -183.873398 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -522.990305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990305 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -159.752 Base-Backbone interact. energy: 0.952 local terms energy: -190.805434 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -466.419160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419160 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -140.331 Base-Backbone interact. energy: -1.818 local terms energy: -160.582081 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -362.428201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.428201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.428201 (E_RNA) where: Base-Base interactions energy: -227.412 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.470 local terms energy: -134.546259 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -328.794865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794865 (E_RNA) where: Base-Base interactions energy: -185.211 where: short stacking energy: -99.558 Base-Backbone interact. energy: -0.085 local terms energy: -143.498540 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -189.537197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.537197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.537197 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.836 local terms energy: -120.063606 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -10.748 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -728.220824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.220824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.220824 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -209.357 Base-Backbone interact. energy: -1.195 local terms energy: -218.526528 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -689.938033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.938033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.938033 (E_RNA) where: Base-Base interactions energy: -490.470 where: short stacking energy: -203.789 Base-Backbone interact. energy: -0.502 local terms energy: -198.965210 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -26.857 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -623.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.123973 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.556 local terms energy: -199.872027 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -614.133931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.133931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133931 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.417 local terms energy: -197.162653 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -24.679 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -534.634359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.634359 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.591 local terms energy: -171.490011 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -493.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195002 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.198 local terms energy: -163.407216 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -485.675175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.675175 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -130.717 Base-Backbone interact. energy: -1.244 local terms energy: -179.702322 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -383.370280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370280 (E_RNA) where: Base-Base interactions energy: -233.349 where: short stacking energy: -103.900 Base-Backbone interact. energy: -0.382 local terms energy: -149.638952 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -302.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.507185 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -99.698 Base-Backbone interact. energy: -1.062 local terms energy: -135.046036 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -189.407560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.407560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.407560 (E_RNA) where: Base-Base interactions energy: -72.331 where: short stacking energy: -56.334 Base-Backbone interact. energy: 0.877 local terms energy: -117.953811 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -722.863785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.863785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.863785 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -212.399 Base-Backbone interact. energy: -0.398 local terms energy: -218.112701 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -696.132014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.132014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.132014 (E_RNA) where: Base-Base interactions energy: -477.962 where: short stacking energy: -192.356 Base-Backbone interact. energy: -0.774 local terms energy: -217.395295 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -630.713221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.713221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.713221 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.579 local terms energy: -211.802097 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -567.513601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513601 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -154.897 Base-Backbone interact. energy: -1.645 local terms energy: -173.119542 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -613.806304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806304 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.352 local terms energy: -209.723762 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -54.981 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -515.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004050 (E_RNA) where: Base-Base interactions energy: -336.901 where: short stacking energy: -157.462 Base-Backbone interact. energy: 0.732 local terms energy: -178.835141 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -494.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358784 (E_RNA) where: Base-Base interactions energy: -340.576 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.948 local terms energy: -152.834882 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -417.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.556125 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -110.523 Base-Backbone interact. energy: -1.348 local terms energy: -147.818276 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -30.815 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -317.411592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.411592 (E_RNA) where: Base-Base interactions energy: -178.469 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.956 local terms energy: -137.987238 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -203.056973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.056973 (E_RNA) where: Base-Base interactions energy: -79.478 where: short stacking energy: -53.060 Base-Backbone interact. energy: 0.826 local terms energy: -124.404847 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -722.948867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.948867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.948867 (E_RNA) where: Base-Base interactions energy: -504.707 where: short stacking energy: -215.921 Base-Backbone interact. energy: -0.529 local terms energy: -217.712123 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -696.049305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.049305 (E_RNA) where: Base-Base interactions energy: -487.403 where: short stacking energy: -208.532 Base-Backbone interact. energy: -0.774 local terms energy: -207.872151 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -627.242613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.242613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.242613 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -196.076 Base-Backbone interact. energy: -1.809 local terms energy: -205.918752 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -58.330 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -570.790912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790912 (E_RNA) where: Base-Base interactions energy: -385.286 where: short stacking energy: -167.766 Base-Backbone interact. energy: -2.571 local terms energy: -182.933886 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -40.034 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -617.410131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.410131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.410131 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.198 local terms energy: -208.478903 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -570.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671579 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -163.941 Base-Backbone interact. energy: 0.915 local terms energy: -182.737278 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -47.915 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -505.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628399 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -148.750 Base-Backbone interact. energy: -1.306 local terms energy: -160.376745 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -398.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.026953 (E_RNA) where: Base-Base interactions energy: -239.160 where: short stacking energy: -112.827 Base-Backbone interact. energy: 2.476 local terms energy: -161.342141 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -317.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.625507 (E_RNA) where: Base-Base interactions energy: -194.464 where: short stacking energy: -97.845 Base-Backbone interact. energy: 0.859 local terms energy: -124.020638 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -179.785925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.785925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.785925 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -66.680 Base-Backbone interact. energy: 3.099 local terms energy: -99.191432 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -720.603901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.603901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.603901 (E_RNA) where: Base-Base interactions energy: -495.763 where: short stacking energy: -204.257 Base-Backbone interact. energy: -1.010 local terms energy: -223.830533 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -59.848 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -696.323613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.323613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.323613 (E_RNA) where: Base-Base interactions energy: -463.612 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.443 local terms energy: -232.268498 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -605.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149506 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -178.413 Base-Backbone interact. energy: 0.302 local terms energy: -190.018112 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -605.712658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712658 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.592 local terms energy: -193.735136 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -54.796 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -569.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.592310 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -161.354 Base-Backbone interact. energy: 2.148 local terms energy: -152.985170 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -31.409 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -561.116720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116720 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -162.329 Base-Backbone interact. energy: -1.254 local terms energy: -174.197274 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.338 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -493.132633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132633 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.667 local terms energy: -170.639581 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -33.934 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -396.592664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.592664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.592664 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.535 local terms energy: -153.286095 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -26.440 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -332.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.938222 (E_RNA) where: Base-Base interactions energy: -199.647 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.204 local terms energy: -133.086859 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -167.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.754203 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -41.148 Base-Backbone interact. energy: 2.063 local terms energy: -112.385941 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: 10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -737.709940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.709940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.709940 (E_RNA) where: Base-Base interactions energy: -509.207 where: short stacking energy: -207.732 Base-Backbone interact. energy: 0.375 local terms energy: -228.878178 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -58.942 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: 102 Temperature: 0.950000 Total energy: -704.137973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.137973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.137973 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -208.694 Base-Backbone interact. energy: -0.863 local terms energy: -229.647317 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -621.678097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.678097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.678097 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -193.099 Base-Backbone interact. energy: 1.319 local terms energy: -193.647313 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -596.145101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145101 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.461 local terms energy: -198.874941 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -30.653 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -582.602022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602022 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.347 local terms energy: -183.222515 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -544.311694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311694 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -147.508 Base-Backbone interact. energy: -1.774 local terms energy: -168.500984 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -496.101890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.101890 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.797 local terms energy: -163.119869 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -412.278911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.278911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.278911 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.224 local terms energy: -155.646681 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -287.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581062 (E_RNA) where: Base-Base interactions energy: -164.845 where: short stacking energy: -81.201 Base-Backbone interact. energy: 0.493 local terms energy: -123.228873 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -193.484362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.484362 (E_RNA) where: Base-Base interactions energy: -75.857 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.492 local terms energy: -117.135353 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -729.626467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.626467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.626467 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -213.241 Base-Backbone interact. energy: -0.845 local terms energy: -214.492962 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -62.118 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -698.150899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.150899 (E_RNA) where: Base-Base interactions energy: -467.834 where: short stacking energy: -226.053 Base-Backbone interact. energy: -0.016 local terms energy: -230.301127 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -647.081617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.081617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.081617 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -189.774 Base-Backbone interact. energy: -0.611 local terms energy: -210.092416 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -615.749075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.749075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.749075 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.640 local terms energy: -205.770577 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -570.802570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802570 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.200 local terms energy: -175.900353 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.214027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214027 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.692 local terms energy: -172.582172 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -36.843 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: 103 Temperature: 1.200000 Total energy: -467.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.444290 (E_RNA) where: Base-Base interactions energy: -306.962 where: short stacking energy: -114.074 Base-Backbone interact. energy: -1.766 local terms energy: -158.716820 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -404.983750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.983750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983750 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.144 local terms energy: -155.295976 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -25.512 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -308.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.491213 (E_RNA) where: Base-Base interactions energy: -173.928 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.192 local terms energy: -134.371004 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -187.601601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.601601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.601601 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -47.293 Base-Backbone interact. energy: 0.929 local terms energy: -121.588078 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -709.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.097556 (E_RNA) where: Base-Base interactions energy: -480.044 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.239 local terms energy: -228.814339 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -710.148421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.148421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.148421 (E_RNA) where: Base-Base interactions energy: -502.383 where: short stacking energy: -207.836 Base-Backbone interact. energy: -1.242 local terms energy: -206.523518 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -609.925097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925097 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -191.038 Base-Backbone interact. energy: -1.298 local terms energy: -199.289500 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -629.276689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276689 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -192.785 Base-Backbone interact. energy: -0.158 local terms energy: -200.329775 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -58.184 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -571.708158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708158 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -161.767 Base-Backbone interact. energy: 3.449 local terms energy: -170.143150 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -541.025951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.025951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025951 (E_RNA) where: Base-Base interactions energy: -368.581 where: short stacking energy: -148.684 Base-Backbone interact. energy: 3.150 local terms energy: -175.594642 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -38.648 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -453.493763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.493763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493763 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.922 local terms energy: -142.087136 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -32.062 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -366.483114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.483114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.483114 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.754 local terms energy: -139.072973 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -306.956018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.956018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.956018 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.229 local terms energy: -132.916006 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -205.337853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337853 (E_RNA) where: Base-Base interactions energy: -96.740 where: short stacking energy: -68.011 Base-Backbone interact. energy: 0.510 local terms energy: -109.108089 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -702.608470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.608470 (E_RNA) where: Base-Base interactions energy: -483.693 where: short stacking energy: -204.549 Base-Backbone interact. energy: 0.048 local terms energy: -218.963318 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -712.848626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.848626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.848626 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -218.148 Base-Backbone interact. energy: -1.270 local terms energy: -216.350067 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -633.437365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.437365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.437365 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -184.091 Base-Backbone interact. energy: -1.763 local terms energy: -200.031336 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -639.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.604776 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -199.400 Base-Backbone interact. energy: -1.296 local terms energy: -194.584743 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -616.601403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.601403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.601403 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.086 local terms energy: -201.101393 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.122 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -529.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.044666 (E_RNA) where: Base-Base interactions energy: -356.013 where: short stacking energy: -135.127 Base-Backbone interact. energy: 0.344 local terms energy: -173.376196 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -504.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497098 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.049 local terms energy: -154.249130 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -30.167 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -380.208416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.208416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.208416 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -112.183 Base-Backbone interact. energy: 1.326 local terms energy: -158.984163 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -315.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402493 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -112.052 Base-Backbone interact. energy: 0.238 local terms energy: -124.292219 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -16.487 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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -244.137187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.137187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.137187 (E_RNA) where: Base-Base interactions energy: -136.156 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.947 local terms energy: -107.033682 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -694.946280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.946280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.946280 (E_RNA) where: Base-Base interactions energy: -483.956 where: short stacking energy: -209.185 Base-Backbone interact. energy: -0.798 local terms energy: -210.191752 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -57.588 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -701.651188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.651188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.651188 (E_RNA) where: Base-Base interactions energy: -496.772 where: short stacking energy: -211.630 Base-Backbone interact. energy: -0.092 local terms energy: -204.786791 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -631.247432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.247432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.247432 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -192.744 Base-Backbone interact. energy: -0.492 local terms energy: -221.758852 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -56.862 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -600.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085900 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.708 local terms energy: -194.432176 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -591.637266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637266 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.600 local terms energy: -176.178654 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -554.811876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811876 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.630 local terms energy: -173.945421 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -516.030038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.030038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030038 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -143.013 Base-Backbone interact. energy: -1.093 local terms energy: -184.084807 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -367.212828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.212828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.212828 (E_RNA) where: Base-Base interactions energy: -217.700 where: short stacking energy: -105.794 Base-Backbone interact. energy: 0.747 local terms energy: -150.260164 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -349.817898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.817898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.817898 (E_RNA) where: Base-Base interactions energy: -227.848 where: short stacking energy: -106.123 Base-Backbone interact. energy: 0.031 local terms energy: -122.000227 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -285.465882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465882 (E_RNA) where: Base-Base interactions energy: -143.601 where: short stacking energy: -76.673 Base-Backbone interact. energy: -0.761 local terms energy: -141.103776 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -702.467031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.467031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.467031 (E_RNA) where: Base-Base interactions energy: -480.753 where: short stacking energy: -203.941 Base-Backbone interact. energy: -1.217 local terms energy: -220.496516 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -698.106241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.106241 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -197.620 Base-Backbone interact. energy: 0.154 local terms energy: -229.843191 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -636.203633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203633 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.801 local terms energy: -217.644955 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -62.458 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -629.374820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.374820 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -192.175 Base-Backbone interact. energy: -0.593 local terms energy: -213.241691 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -57.303 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -577.888965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888965 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -172.338 Base-Backbone interact. energy: -1.320 local terms energy: -187.134777 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -543.993756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993756 (E_RNA) where: Base-Base interactions energy: -373.239 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.555 local terms energy: -170.199094 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -535.087905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.087905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087905 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -135.687 Base-Backbone interact. energy: -2.414 local terms energy: -172.804880 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -35.103 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -393.192616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.192616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.192616 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -108.118 Base-Backbone interact. energy: -1.083 local terms energy: -148.091811 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -352.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.634498 (E_RNA) where: Base-Base interactions energy: -207.429 where: short stacking energy: -88.501 Base-Backbone interact. energy: 1.918 local terms energy: -147.124447 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -17.296 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -299.976353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.976353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.976353 (E_RNA) where: Base-Base interactions energy: -158.785 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.721 local terms energy: -140.470277 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -19.109 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -727.417916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.417916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.417916 (E_RNA) where: Base-Base interactions energy: -500.801 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.403 local terms energy: -226.214252 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -701.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584035 (E_RNA) where: Base-Base interactions energy: -478.122 where: short stacking energy: -214.335 Base-Backbone interact. energy: -0.680 local terms energy: -222.781337 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -652.371659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.371659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.371659 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -193.952 Base-Backbone interact. energy: 0.335 local terms energy: -224.961118 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -599.361530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361530 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.458 local terms energy: -206.360643 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -579.911482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911482 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -173.768 Base-Backbone interact. energy: -1.840 local terms energy: -178.453095 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -524.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063953 (E_RNA) where: Base-Base interactions energy: -360.893 where: short stacking energy: -144.152 Base-Backbone interact. energy: -2.038 local terms energy: -161.133061 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481421 (E_RNA) where: Base-Base interactions energy: -364.160 where: short stacking energy: -133.988 Base-Backbone interact. energy: 0.380 local terms energy: -146.701222 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -33.571 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: 108 Temperature: 1.250000 Total energy: -368.624022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624022 (E_RNA) where: Base-Base interactions energy: -237.411 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.853 local terms energy: -130.359820 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -343.953252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.953252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.953252 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.541 local terms energy: -134.893785 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -302.057732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.057732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.057732 (E_RNA) where: Base-Base interactions energy: -168.379 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.697 local terms energy: -132.981949 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -700.729752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.729752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.729752 (E_RNA) where: Base-Base interactions energy: -481.772 where: short stacking energy: -200.878 Base-Backbone interact. energy: -0.196 local terms energy: -218.761698 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -678.727783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.727783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.727783 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -204.028 Base-Backbone interact. energy: -1.588 local terms energy: -190.750658 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -649.193461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.193461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.193461 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -206.768 Base-Backbone interact. energy: -0.162 local terms energy: -198.263143 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -600.422834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.422834 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -177.992 Base-Backbone interact. energy: -1.152 local terms energy: -186.647602 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -586.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662988 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -169.227 Base-Backbone interact. energy: 0.221 local terms energy: -180.881056 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -542.482440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482440 (E_RNA) where: Base-Base interactions energy: -359.790 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.583 local terms energy: -182.109215 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -505.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756729 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.844 local terms energy: -151.780702 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -22.070 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -393.790539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.790539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.790539 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.549 local terms energy: -155.968097 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -20.126 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -377.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008434 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -113.446 Base-Backbone interact. energy: -1.419 local terms energy: -158.977649 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -288.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603096 (E_RNA) where: Base-Base interactions energy: -163.563 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.562 local terms energy: -124.477704 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -718.642560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.642560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.642560 (E_RNA) where: Base-Base interactions energy: -493.512 where: short stacking energy: -213.376 Base-Backbone interact. energy: -1.093 local terms energy: -224.037259 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -686.165335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.165335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.165335 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -208.458 Base-Backbone interact. energy: -1.348 local terms energy: -216.771201 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -626.121658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.121658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.121658 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -192.908 Base-Backbone interact. energy: -0.887 local terms energy: -213.604327 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -51.697 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -601.509429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509429 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -187.163 Base-Backbone interact. energy: -0.432 local terms energy: -206.113574 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -580.163771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163771 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -176.796 Base-Backbone interact. energy: 0.575 local terms energy: -175.443615 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -548.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644678 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -161.719 Base-Backbone interact. energy: -1.153 local terms energy: -174.461330 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -42.338 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -491.895551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.895551 (E_RNA) where: Base-Base interactions energy: -330.564 where: short stacking energy: -131.338 Base-Backbone interact. energy: 0.897 local terms energy: -162.228554 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -372.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618266 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.925 local terms energy: -154.680412 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -361.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231645 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.557 local terms energy: -137.770851 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -281.269113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.269113 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -68.264 Base-Backbone interact. energy: -1.467 local terms energy: -137.191576 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -720.362368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.362368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.362368 (E_RNA) where: Base-Base interactions energy: -494.935 where: short stacking energy: -211.425 Base-Backbone interact. energy: -0.726 local terms energy: -224.701498 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -64.397 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: 111 Temperature: 0.950000 Total energy: -711.192786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.192786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192786 (E_RNA) where: Base-Base interactions energy: -491.785 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.417 local terms energy: -218.990823 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -60.871 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -621.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.499829 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -182.942 Base-Backbone interact. energy: 0.603 local terms energy: -195.847215 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -612.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.366102 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -176.146 Base-Backbone interact. energy: -1.634 local terms energy: -199.525314 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.240 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -585.321490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321490 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.643 local terms energy: -194.093588 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.914 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -555.822919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822919 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.169 local terms energy: -182.227998 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -42.864 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -477.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.398532 (E_RNA) where: Base-Base interactions energy: -325.140 where: short stacking energy: -124.045 Base-Backbone interact. energy: -1.060 local terms energy: -151.198758 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -390.588136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588136 (E_RNA) where: Base-Base interactions energy: -240.301 where: short stacking energy: -128.864 Base-Backbone interact. energy: 1.661 local terms energy: -151.947821 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -342.696329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.696329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.696329 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -97.493 Base-Backbone interact. energy: 0.150 local terms energy: -126.725716 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -309.412779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.412779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.412779 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -98.623 Base-Backbone interact. energy: 3.063 local terms energy: -141.092158 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -714.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.746430 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -209.624 Base-Backbone interact. energy: -0.633 local terms energy: -211.319375 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -693.137612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.137612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.137612 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -212.086 Base-Backbone interact. energy: -2.055 local terms energy: -218.401305 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -61.247 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -626.897746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.897746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.897746 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.114 local terms energy: -209.616602 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -55.548 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: 112 Temperature: 1.050000 Total energy: -634.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.152915 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -194.780 Base-Backbone interact. energy: -0.791 local terms energy: -197.445290 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -594.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245955 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.337 local terms energy: -194.066399 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -542.186811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186811 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.724 local terms energy: -175.091878 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -464.327043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327043 (E_RNA) where: Base-Base interactions energy: -312.511 where: short stacking energy: -131.742 Base-Backbone interact. energy: -2.230 local terms energy: -149.586206 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -29.164 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -392.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.338104 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.330 local terms energy: -155.333157 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -358.920147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.920147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.920147 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -100.394 Base-Backbone interact. energy: 0.941 local terms energy: -136.138570 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -298.374428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.374428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.374428 (E_RNA) where: Base-Base interactions energy: -165.053 where: short stacking energy: -68.899 Base-Backbone interact. energy: -1.237 local terms energy: -132.084352 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -711.458840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.458840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.458840 (E_RNA) where: Base-Base interactions energy: -491.937 where: short stacking energy: -212.176 Base-Backbone interact. energy: -1.152 local terms energy: -218.369479 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -703.971096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.971096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.971096 (E_RNA) where: Base-Base interactions energy: -482.371 where: short stacking energy: -202.292 Base-Backbone interact. energy: -0.282 local terms energy: -221.318898 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -65.154 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -645.710434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.710434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.710434 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -199.997 Base-Backbone interact. energy: -0.918 local terms energy: -208.101859 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -58.537 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -602.566381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566381 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.602 local terms energy: -196.451857 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.462 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -573.225105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225105 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -180.785 Base-Backbone interact. energy: -1.172 local terms energy: -179.278706 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -519.607456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607456 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -161.115 Base-Backbone interact. energy: 2.085 local terms energy: -162.188895 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.122 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -486.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891305 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -144.647 Base-Backbone interact. energy: -1.695 local terms energy: -140.376969 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -366.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925433 (E_RNA) where: Base-Base interactions energy: -220.484 where: short stacking energy: -104.805 Base-Backbone interact. energy: 0.771 local terms energy: -147.212855 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -373.565027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.565027 (E_RNA) where: Base-Base interactions energy: -219.722 where: short stacking energy: -109.391 Base-Backbone interact. energy: -1.755 local terms energy: -152.087449 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -290.870457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.870457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870457 (E_RNA) where: Base-Base interactions energy: -160.225 where: short stacking energy: -86.383 Base-Backbone interact. energy: -1.175 local terms energy: -129.470503 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -701.597559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.597559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.597559 (E_RNA) where: Base-Base interactions energy: -479.094 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.328 local terms energy: -222.175700 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -29.265 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -694.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.123795 (E_RNA) where: Base-Base interactions energy: -480.244 where: short stacking energy: -207.281 Base-Backbone interact. energy: -0.267 local terms energy: -213.613026 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -57.384 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -615.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.550104 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.664 local terms energy: -203.193191 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807515 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -178.075 Base-Backbone interact. energy: -0.183 local terms energy: -206.985062 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -45.779 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -589.706456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706456 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -174.233 Base-Backbone interact. energy: -1.251 local terms energy: -187.834696 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -501.225927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.225927 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.149 local terms energy: -168.727514 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -20.849 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -482.789174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.789174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789174 (E_RNA) where: Base-Base interactions energy: -325.112 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.239 local terms energy: -157.437961 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -383.565073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565073 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -108.416 Base-Backbone interact. energy: 0.116 local terms energy: -143.918219 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -24.888 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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -363.869293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.869293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.869293 (E_RNA) where: Base-Base interactions energy: -212.205 where: short stacking energy: -96.452 Base-Backbone interact. energy: -1.309 local terms energy: -150.355169 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -23.789 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -290.791391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.791391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.791391 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -61.156 Base-Backbone interact. energy: -1.369 local terms energy: -130.605064 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: 0.077 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: 115 Temperature: 0.900000 Total energy: -710.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950250 (E_RNA) where: Base-Base interactions energy: -480.722 where: short stacking energy: -220.718 Base-Backbone interact. energy: 1.387 local terms energy: -231.615065 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -64.254 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -690.076139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.076139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.076139 (E_RNA) where: Base-Base interactions energy: -487.570 where: short stacking energy: -194.163 Base-Backbone interact. energy: -2.092 local terms energy: -200.414118 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -627.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000063 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -193.140 Base-Backbone interact. energy: 0.815 local terms energy: -210.392045 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -579.129791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129791 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.274 local terms energy: -183.446692 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -580.636236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636236 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -178.749 Base-Backbone interact. energy: -0.860 local terms energy: -190.820611 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -56.211 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -489.281376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.281376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281376 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.222 local terms energy: -162.520169 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -461.811260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.811260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.811260 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -128.470 Base-Backbone interact. energy: -1.071 local terms energy: -146.010443 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -371.648975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.648975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.648975 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.565 local terms energy: -133.836828 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -369.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138772 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -111.532 Base-Backbone interact. energy: 1.297 local terms energy: -150.353663 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -293.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.872978 (E_RNA) where: Base-Base interactions energy: -157.618 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.692 local terms energy: -135.563375 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -12.931 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -695.679773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.679773 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -187.215 Base-Backbone interact. energy: -1.017 local terms energy: -216.130416 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -692.890560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.890560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.890560 (E_RNA) where: Base-Base interactions energy: -466.859 where: short stacking energy: -214.040 Base-Backbone interact. energy: -0.361 local terms energy: -225.670263 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -616.396884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.396884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.396884 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -184.836 Base-Backbone interact. energy: -0.334 local terms energy: -194.587221 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -578.977089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977089 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -169.930 Base-Backbone interact. energy: -1.142 local terms energy: -182.503772 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -569.867896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867896 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.647 local terms energy: -205.275898 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -476.997537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.997537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997537 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.731 local terms energy: -157.015568 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -459.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.681446 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -116.770 Base-Backbone interact. energy: -1.532 local terms energy: -145.260215 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -376.468478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.468478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468478 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.951 local terms energy: -143.038520 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -293.735655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.735655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.735655 (E_RNA) where: Base-Base interactions energy: -159.590 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.727 local terms energy: -133.418338 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -349.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878021 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.639 local terms energy: -141.878395 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -710.148349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.148349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.148349 (E_RNA) where: Base-Base interactions energy: -492.696 where: short stacking energy: -213.615 Base-Backbone interact. energy: -0.250 local terms energy: -217.202953 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -703.857303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.857303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.857303 (E_RNA) where: Base-Base interactions energy: -469.256 where: short stacking energy: -222.570 Base-Backbone interact. energy: -0.276 local terms energy: -234.325483 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -72.673 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -625.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751921 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -198.768 Base-Backbone interact. energy: -0.751 local terms energy: -206.110804 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -589.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128682 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -177.706 Base-Backbone interact. energy: -0.466 local terms energy: -205.829153 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -583.356852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356852 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.537 local terms energy: -185.422971 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -44.517 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: 117 Temperature: 1.150000 Total energy: -448.712705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712705 (E_RNA) where: Base-Base interactions energy: -289.199 where: short stacking energy: -129.822 Base-Backbone interact. energy: -1.787 local terms energy: -157.726571 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -27.007 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: 117 Temperature: 1.200000 Total energy: -463.574695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574695 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -139.890 Base-Backbone interact. energy: 1.260 local terms energy: -165.340627 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -397.576620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576620 (E_RNA) where: Base-Base interactions energy: -226.554 where: short stacking energy: -113.042 Base-Backbone interact. energy: -1.839 local terms energy: -169.183919 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -301.151939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.151939 (E_RNA) where: Base-Base interactions energy: -150.085 where: short stacking energy: -81.029 Base-Backbone interact. energy: -0.290 local terms energy: -150.776849 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -29.350 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -367.262013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.262013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262013 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -105.531 Base-Backbone interact. energy: -1.339 local terms energy: -134.860940 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -18.551 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -726.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.390630 (E_RNA) where: Base-Base interactions energy: -503.171 where: short stacking energy: -207.689 Base-Backbone interact. energy: -0.631 local terms energy: -222.589144 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -702.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.714439 (E_RNA) where: Base-Base interactions energy: -484.306 where: short stacking energy: -205.597 Base-Backbone interact. energy: -0.489 local terms energy: -217.918829 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -629.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.031836 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -199.814 Base-Backbone interact. energy: -0.654 local terms energy: -204.824179 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -615.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291425 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.141 local terms energy: -208.426194 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.865 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -598.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225194 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -184.295 Base-Backbone interact. energy: 1.121 local terms energy: -187.840982 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -472.963514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.963514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963514 (E_RNA) where: Base-Base interactions energy: -331.625 where: short stacking energy: -144.095 Base-Backbone interact. energy: 2.785 local terms energy: -144.123446 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.584 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -456.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.859997 (E_RNA) where: Base-Base interactions energy: -301.248 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.950 local terms energy: -154.662232 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -381.063188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063188 (E_RNA) where: Base-Base interactions energy: -236.719 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.140 local terms energy: -144.204427 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -18.351 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -381.265197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265197 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -103.709 Base-Backbone interact. energy: -1.602 local terms energy: -150.234828 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -291.550986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.550986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.550986 (E_RNA) where: Base-Base interactions energy: -159.851 where: short stacking energy: -77.905 Base-Backbone interact. energy: 0.947 local terms energy: -132.646853 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -706.582617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.582617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.582617 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -199.114 Base-Backbone interact. energy: -0.034 local terms energy: -210.320054 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.973 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: 119 Temperature: 0.950000 Total energy: -696.789137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.789137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789137 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -200.120 Base-Backbone interact. energy: 0.216 local terms energy: -220.227942 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -62.317 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -622.657160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.657160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.657160 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -201.093 Base-Backbone interact. energy: 0.858 local terms energy: -215.235107 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -619.120253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.120253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120253 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.851 local terms energy: -197.304154 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -587.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995805 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.035 local terms energy: -182.216885 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -466.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811240 (E_RNA) where: Base-Base interactions energy: -306.903 where: short stacking energy: -116.164 Base-Backbone interact. energy: -1.473 local terms energy: -158.435884 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -467.928057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.928057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.928057 (E_RNA) where: Base-Base interactions energy: -291.933 where: short stacking energy: -150.757 Base-Backbone interact. energy: -1.000 local terms energy: -174.995668 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -395.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.166460 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -118.973 Base-Backbone interact. energy: 0.249 local terms energy: -144.508891 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -364.929831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.929831 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -101.756 Base-Backbone interact. energy: 2.592 local terms energy: -132.129048 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -320.803591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.803591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.803591 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -103.072 Base-Backbone interact. energy: 0.206 local terms energy: -134.463973 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -725.345944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.345944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.345944 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -204.378 Base-Backbone interact. energy: -3.007 local terms energy: -220.807979 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -705.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.371862 (E_RNA) where: Base-Base interactions energy: -486.850 where: short stacking energy: -203.456 Base-Backbone interact. energy: -0.315 local terms energy: -218.206691 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -62.506 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -637.344010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.344010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.344010 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -172.678 Base-Backbone interact. energy: -1.408 local terms energy: -196.044421 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -616.637496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.637496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.637496 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -204.672 Base-Backbone interact. energy: -0.071 local terms energy: -201.119316 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -597.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075597 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.349 local terms energy: -193.034884 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -470.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.127159 (E_RNA) where: Base-Base interactions energy: -307.167 where: short stacking energy: -126.898 Base-Backbone interact. energy: 2.400 local terms energy: -165.359892 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -402.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087993 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -106.864 Base-Backbone interact. energy: 0.669 local terms energy: -166.942322 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -375.301905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.301905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.301905 (E_RNA) where: Base-Base interactions energy: -230.178 where: short stacking energy: -106.782 Base-Backbone interact. energy: 0.408 local terms energy: -145.532186 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -307.686950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.686950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.686950 (E_RNA) where: Base-Base interactions energy: -158.652 where: short stacking energy: -77.365 Base-Backbone interact. energy: 1.040 local terms energy: -150.075146 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -352.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331641 (E_RNA) where: Base-Base interactions energy: -201.713 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.755 local terms energy: -149.864113 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -22.595 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -710.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.348366 (E_RNA) where: Base-Base interactions energy: -495.861 where: short stacking energy: -193.565 Base-Backbone interact. energy: 0.022 local terms energy: -214.508992 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -706.141868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.141868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.141868 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -198.534 Base-Backbone interact. energy: -1.865 local terms energy: -224.631847 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -618.733725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.733725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.733725 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.707 local terms energy: -199.641015 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -46.264 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -612.047697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.047697 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -190.881 Base-Backbone interact. energy: -0.328 local terms energy: -191.322572 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -578.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230592 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.180 local terms energy: -190.687892 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.066 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -479.643556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643556 (E_RNA) where: Base-Base interactions energy: -313.308 where: short stacking energy: -145.236 Base-Backbone interact. energy: -1.212 local terms energy: -165.123832 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -407.538140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.538140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.538140 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -121.866 Base-Backbone interact. energy: -1.633 local terms energy: -159.042627 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -321.687283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.687283 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -103.321 Base-Backbone interact. energy: -1.159 local terms energy: -142.391813 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -351.076308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076308 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.120 local terms energy: -138.141644 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.992 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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -352.300056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.300056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.300056 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -97.923 Base-Backbone interact. energy: 0.869 local terms energy: -126.992293 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -725.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399420 (E_RNA) where: Base-Base interactions energy: -505.882 where: short stacking energy: -211.920 Base-Backbone interact. energy: 1.496 local terms energy: -221.013538 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -702.460972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.460972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.460972 (E_RNA) where: Base-Base interactions energy: -478.147 where: short stacking energy: -205.184 Base-Backbone interact. energy: 0.221 local terms energy: -224.534576 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -64.756 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: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -626.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.539088 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -192.294 Base-Backbone interact. energy: -2.600 local terms energy: -199.081310 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -604.858237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858237 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -182.568 Base-Backbone interact. energy: -1.722 local terms energy: -177.821754 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -517.149778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149778 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -151.726 Base-Backbone interact. energy: -1.574 local terms energy: -162.100833 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -20.528 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -526.699372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699372 (E_RNA) where: Base-Base interactions energy: -351.531 where: short stacking energy: -139.742 Base-Backbone interact. energy: 0.472 local terms energy: -175.640509 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -417.827355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.827355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.827355 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -114.447 Base-Backbone interact. energy: 0.484 local terms energy: -162.388461 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -336.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.688425 (E_RNA) where: Base-Base interactions energy: -181.625 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.454 local terms energy: -154.609333 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -366.647991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.647991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.647991 (E_RNA) where: Base-Base interactions energy: -223.606 where: short stacking energy: -105.927 Base-Backbone interact. energy: 0.134 local terms energy: -143.176371 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -332.270740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.270740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.270740 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -100.711 Base-Backbone interact. energy: 0.815 local terms energy: -114.593537 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -14.894 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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -718.496540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.496540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.496540 (E_RNA) where: Base-Base interactions energy: -496.976 where: short stacking energy: -205.388 Base-Backbone interact. energy: -0.317 local terms energy: -221.203093 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -701.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.544502 (E_RNA) where: Base-Base interactions energy: -485.542 where: short stacking energy: -213.280 Base-Backbone interact. energy: -0.735 local terms energy: -215.267758 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -625.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.412855 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -178.953 Base-Backbone interact. energy: 1.041 local terms energy: -204.945534 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -601.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865655 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -173.200 Base-Backbone interact. energy: -1.483 local terms energy: -197.391255 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -50.319 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -505.963132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.963132 (E_RNA) where: Base-Base interactions energy: -336.260 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.757 local terms energy: -168.945471 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -509.574874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.574874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.574874 (E_RNA) where: Base-Base interactions energy: -346.434 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.281 local terms energy: -162.859195 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -32.448 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -416.343328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.343328 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -120.133 Base-Backbone interact. energy: -1.097 local terms energy: -146.617450 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -368.895520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.895520 (E_RNA) where: Base-Base interactions energy: -230.110 where: short stacking energy: -118.591 Base-Backbone interact. energy: 0.638 local terms energy: -139.424047 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -380.545072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545072 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -115.648 Base-Backbone interact. energy: -1.028 local terms energy: -140.148793 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -274.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529543 (E_RNA) where: Base-Base interactions energy: -151.497 where: short stacking energy: -86.013 Base-Backbone interact. energy: 3.017 local terms energy: -126.049132 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -2.159 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -729.058379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.058379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.058379 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -200.712 Base-Backbone interact. energy: -1.246 local terms energy: -224.991856 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -61.685 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -697.569579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.569579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.569579 (E_RNA) where: Base-Base interactions energy: -478.852 where: short stacking energy: -209.913 Base-Backbone interact. energy: -0.751 local terms energy: -217.966446 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -64.729 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -605.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168014 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.754 local terms energy: -199.345635 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -47.327 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -616.235134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.235134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235134 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -180.914 Base-Backbone interact. energy: 0.149 local terms energy: -196.520262 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -518.422997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422997 (E_RNA) where: Base-Base interactions energy: -347.127 where: short stacking energy: -164.455 Base-Backbone interact. energy: -3.151 local terms energy: -168.145006 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -495.578394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578394 (E_RNA) where: Base-Base interactions energy: -331.482 where: short stacking energy: -144.231 Base-Backbone interact. energy: -1.053 local terms energy: -163.043051 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -381.939757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939757 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.732 local terms energy: -151.905668 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -23.238 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -385.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.635927 (E_RNA) where: Base-Base interactions energy: -229.372 where: short stacking energy: -108.304 Base-Backbone interact. energy: 0.062 local terms energy: -156.325619 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -368.584556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.584556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584556 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.829 local terms energy: -155.496287 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -272.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956894 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.912 local terms energy: -118.715086 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -716.240747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.240747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.240747 (E_RNA) where: Base-Base interactions energy: -500.348 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.140 local terms energy: -215.752920 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -694.736154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.736154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.736154 (E_RNA) where: Base-Base interactions energy: -467.230 where: short stacking energy: -204.674 Base-Backbone interact. energy: -1.194 local terms energy: -226.312065 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -609.994197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994197 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -182.369 Base-Backbone interact. energy: -1.267 local terms energy: -208.683042 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -599.118428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118428 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -161.669 Base-Backbone interact. energy: -2.733 local terms energy: -188.912278 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -43.332 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -517.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.299729 (E_RNA) where: Base-Base interactions energy: -335.143 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.774 local terms energy: -181.382551 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -36.975 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -515.686472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.686472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.686472 (E_RNA) where: Base-Base interactions energy: -331.322 where: short stacking energy: -155.334 Base-Backbone interact. energy: 0.707 local terms energy: -185.070819 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -392.382894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.382894 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.867 local terms energy: -158.940326 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -25.259 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -372.850510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.850510 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.555 local terms energy: -143.171096 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -10.997 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -361.285289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.285289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.285289 (E_RNA) where: Base-Base interactions energy: -229.425 where: short stacking energy: -106.957 Base-Backbone interact. energy: 0.002 local terms energy: -131.862043 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -269.787499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.787499 (E_RNA) where: Base-Base interactions energy: -151.762 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.866 local terms energy: -117.159442 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -728.374367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.374367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.374367 (E_RNA) where: Base-Base interactions energy: -517.623 where: short stacking energy: -208.356 Base-Backbone interact. energy: -0.761 local terms energy: -209.990710 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -692.070733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.070733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.070733 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -202.440 Base-Backbone interact. energy: -1.258 local terms energy: -224.469822 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -622.933142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.933142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.933142 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -176.603 Base-Backbone interact. energy: -1.817 local terms energy: -210.321451 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -52.002 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558313 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.778 local terms energy: -182.659669 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -45.240 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -517.650889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.650889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650889 (E_RNA) where: Base-Base interactions energy: -320.189 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.248 local terms energy: -197.213649 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -523.852091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852091 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -159.056 Base-Backbone interact. energy: 0.355 local terms energy: -174.870314 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -389.348099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.348099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.348099 (E_RNA) where: Base-Base interactions energy: -243.052 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.403 local terms energy: -145.892323 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -383.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.094737 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -133.391 Base-Backbone interact. energy: 0.733 local terms energy: -138.229160 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -20.867 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -302.685251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.685251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685251 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.857 local terms energy: -143.715015 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -224.640901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.640901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.640901 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.529 local terms energy: -132.227068 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -9.477 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -731.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.879908 (E_RNA) where: Base-Base interactions energy: -507.124 where: short stacking energy: -207.756 Base-Backbone interact. energy: -1.994 local terms energy: -222.762244 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -701.165826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.165826 (E_RNA) where: Base-Base interactions energy: -483.229 where: short stacking energy: -212.672 Base-Backbone interact. energy: -0.491 local terms energy: -217.445960 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -63.274 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -624.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.424280 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -184.837 Base-Backbone interact. energy: -0.657 local terms energy: -197.509002 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.732909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732909 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -190.170 Base-Backbone interact. energy: -2.517 local terms energy: -191.740907 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -546.764028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.764028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.764028 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -168.730 Base-Backbone interact. energy: -1.537 local terms energy: -183.941396 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.615840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.615840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615840 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -149.723 Base-Backbone interact. energy: -1.438 local terms energy: -176.858794 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -455.630254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.630254 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.550 local terms energy: -157.697963 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -28.893 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -353.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.599840 (E_RNA) where: Base-Base interactions energy: -209.455 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.425 local terms energy: -143.720271 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -302.363486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363486 (E_RNA) where: Base-Base interactions energy: -174.006 where: short stacking energy: -94.287 Base-Backbone interact. energy: -1.486 local terms energy: -126.870928 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -191.196565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.196565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.196565 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.952 local terms energy: -126.573383 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 2.402 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -734.929049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.929049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.929049 (E_RNA) where: Base-Base interactions energy: -515.048 where: short stacking energy: -203.528 Base-Backbone interact. energy: -0.438 local terms energy: -219.442939 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -684.006345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.006345 (E_RNA) where: Base-Base interactions energy: -468.400 where: short stacking energy: -220.606 Base-Backbone interact. energy: -1.663 local terms energy: -213.943245 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -64.102 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -627.657334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.657334 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -191.380 Base-Backbone interact. energy: -1.968 local terms energy: -190.293409 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -599.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824814 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -177.048 Base-Backbone interact. energy: -2.226 local terms energy: -180.833981 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -591.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916811 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.319 local terms energy: -197.524045 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -43.694 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -539.854649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854649 (E_RNA) where: Base-Base interactions energy: -367.105 where: short stacking energy: -135.275 Base-Backbone interact. energy: -1.216 local terms energy: -171.533859 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -27.974 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -422.435116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.435116 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -125.549 Base-Backbone interact. energy: 0.350 local terms energy: -165.610127 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -33.403 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -327.748005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.748005 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -118.052 Base-Backbone interact. energy: 1.150 local terms energy: -135.075509 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -296.514537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.514537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.514537 (E_RNA) where: Base-Base interactions energy: -157.760 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.876 local terms energy: -137.878685 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -199.342083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.342083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.342083 (E_RNA) where: Base-Base interactions energy: -69.257 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.649 local terms energy: -129.436296 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -7.241 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -729.734347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.734347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.734347 (E_RNA) where: Base-Base interactions energy: -500.995 where: short stacking energy: -212.951 Base-Backbone interact. energy: -0.390 local terms energy: -228.349948 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -28.917 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -696.224857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.224857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.224857 (E_RNA) where: Base-Base interactions energy: -475.719 where: short stacking energy: -216.270 Base-Backbone interact. energy: -0.335 local terms energy: -220.171398 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -64.160 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -656.036870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.036870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.036870 (E_RNA) where: Base-Base interactions energy: -452.573 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.097 local terms energy: -203.366961 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -52.087 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: -612.175382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.175382 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -177.018 Base-Backbone interact. energy: -1.095 local terms energy: -175.071400 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -42.238 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -586.725756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725756 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.722 local terms energy: -169.196260 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.118727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.118727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118727 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -141.882 Base-Backbone interact. energy: 1.320 local terms energy: -190.460704 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -34.563 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -425.478345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.478345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.478345 (E_RNA) where: Base-Base interactions energy: -267.621 where: short stacking energy: -137.269 Base-Backbone interact. energy: -1.816 local terms energy: -156.041383 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -27.085 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -347.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.806070 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.067 local terms energy: -143.161731 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -314.335983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.335983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335983 (E_RNA) where: Base-Base interactions energy: -172.095 where: short stacking energy: -92.669 Base-Backbone interact. energy: 0.105 local terms energy: -142.346371 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -193.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.010712 (E_RNA) where: Base-Base interactions energy: -91.229 where: short stacking energy: -58.597 Base-Backbone interact. energy: -0.774 local terms energy: -101.008259 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -707.045008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.045008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.045008 (E_RNA) where: Base-Base interactions energy: -479.207 where: short stacking energy: -225.991 Base-Backbone interact. energy: 1.384 local terms energy: -229.222247 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -712.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.485525 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -200.463 Base-Backbone interact. energy: -0.905 local terms energy: -207.932257 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -60.636 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -613.070243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.070243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070243 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -190.778 Base-Backbone interact. energy: -0.680 local terms energy: -197.531995 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -680.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.920534 (E_RNA) where: Base-Base interactions energy: -478.138 where: short stacking energy: -203.432 Base-Backbone interact. energy: -0.458 local terms energy: -202.324212 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -598.546658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546658 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.592 local terms energy: -198.152022 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -546.282393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.282393 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -164.472 Base-Backbone interact. energy: 0.825 local terms energy: -175.907258 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -435.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.667768 (E_RNA) where: Base-Base interactions energy: -281.049 where: short stacking energy: -117.119 Base-Backbone interact. energy: -1.287 local terms energy: -153.332010 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -308.788305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.788305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.788305 (E_RNA) where: Base-Base interactions energy: -165.010 where: short stacking energy: -84.523 Base-Backbone interact. energy: -1.476 local terms energy: -142.302463 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -320.639863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.639863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.639863 (E_RNA) where: Base-Base interactions energy: -173.694 where: short stacking energy: -82.315 Base-Backbone interact. energy: 0.799 local terms energy: -147.744510 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -180.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.463281 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -66.096 Base-Backbone interact. energy: -0.696 local terms energy: -109.385312 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -717.810124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.810124 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -222.827 Base-Backbone interact. energy: 3.126 local terms energy: -221.281926 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -730.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.950647 (E_RNA) where: Base-Base interactions energy: -512.457 where: short stacking energy: -222.879 Base-Backbone interact. energy: -0.275 local terms energy: -218.218775 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -622.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.815393 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -185.927 Base-Backbone interact. energy: -0.210 local terms energy: -205.542762 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -659.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.335897 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -202.541 Base-Backbone interact. energy: 1.009 local terms energy: -193.663813 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -60.480 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -599.047897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047897 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -182.492 Base-Backbone interact. energy: 1.464 local terms energy: -199.856847 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -473.804069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804069 (E_RNA) where: Base-Base interactions energy: -293.376 where: short stacking energy: -138.477 Base-Backbone interact. energy: -1.343 local terms energy: -179.084790 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -39.422 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: 131 Temperature: 1.200000 Total energy: -472.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.288141 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.302 local terms energy: -165.609124 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -339.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.644971 (E_RNA) where: Base-Base interactions energy: -190.042 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.318 local terms energy: -149.285013 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -22.250 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -312.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.124174 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -104.005 Base-Backbone interact. energy: -1.707 local terms energy: -131.664206 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -241.947317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947317 (E_RNA) where: Base-Base interactions energy: -117.023 where: short stacking energy: -60.636 Base-Backbone interact. energy: 0.987 local terms energy: -125.911590 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -716.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.936549 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -216.068 Base-Backbone interact. energy: -0.166 local terms energy: -240.663618 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -72.976 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -701.975787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.975787 (E_RNA) where: Base-Base interactions energy: -490.091 where: short stacking energy: -203.287 Base-Backbone interact. energy: -0.772 local terms energy: -211.113211 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -28.231 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -684.925570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.925570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.925570 (E_RNA) where: Base-Base interactions energy: -477.874 where: short stacking energy: -210.977 Base-Backbone interact. energy: -0.592 local terms energy: -206.460154 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -606.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050095 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -188.756 Base-Backbone interact. energy: -0.854 local terms energy: -183.683290 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -560.305839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305839 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.350 local terms energy: -193.926028 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -42.196 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -448.361082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.361082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.361082 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.915 local terms energy: -168.136821 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -477.575782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.575782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575782 (E_RNA) where: Base-Base interactions energy: -312.738 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.523 local terms energy: -164.314677 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -31.692 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -338.521043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.521043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521043 (E_RNA) where: Base-Base interactions energy: -195.668 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.564 local terms energy: -142.288811 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -20.198 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -237.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298792 (E_RNA) where: Base-Base interactions energy: -120.867 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.100 local terms energy: -116.331532 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -289.495085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.495085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.495085 (E_RNA) where: Base-Base interactions energy: -143.134 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.310 local terms energy: -146.051426 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -11.959 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -715.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.240903 (E_RNA) where: Base-Base interactions energy: -488.540 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.267 local terms energy: -226.434047 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -71.441 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -706.795661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.795661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.795661 (E_RNA) where: Base-Base interactions energy: -480.995 where: short stacking energy: -203.189 Base-Backbone interact. energy: -0.593 local terms energy: -225.207597 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -679.890311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890311 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -201.319 Base-Backbone interact. energy: -0.999 local terms energy: -212.727693 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.483623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483623 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -180.963 Base-Backbone interact. energy: -0.200 local terms energy: -178.988227 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -558.092524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092524 (E_RNA) where: Base-Base interactions energy: -374.074 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.469 local terms energy: -183.550015 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -483.948072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948072 (E_RNA) where: Base-Base interactions energy: -319.103 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.203 local terms energy: -164.641413 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -452.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.825916 (E_RNA) where: Base-Base interactions energy: -288.129 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.409 local terms energy: -164.287636 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -330.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951315 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -104.982 Base-Backbone interact. energy: 0.297 local terms energy: -146.265302 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -184.661237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.661237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.661237 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -63.452 Base-Backbone interact. energy: 0.307 local terms energy: -103.454467 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -274.891075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.891075 (E_RNA) where: Base-Base interactions energy: -155.532 where: short stacking energy: -81.121 Base-Backbone interact. energy: -0.394 local terms energy: -118.964716 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -2.954 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -716.355510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.355510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.355510 (E_RNA) where: Base-Base interactions energy: -492.139 where: short stacking energy: -212.004 Base-Backbone interact. energy: -0.588 local terms energy: -223.628317 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -680.384719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.384719 (E_RNA) where: Base-Base interactions energy: -462.486 where: short stacking energy: -227.291 Base-Backbone interact. energy: -0.184 local terms energy: -217.714767 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -663.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.106353 (E_RNA) where: Base-Base interactions energy: -456.928 where: short stacking energy: -202.046 Base-Backbone interact. energy: -0.401 local terms energy: -205.776975 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.983764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983764 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.026 local terms energy: -192.789141 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -565.987299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987299 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -187.768 Base-Backbone interact. energy: -0.215 local terms energy: -178.785240 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -486.442537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.442537 (E_RNA) where: Base-Base interactions energy: -318.190 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.463 local terms energy: -167.789495 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -431.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.503146 (E_RNA) where: Base-Base interactions energy: -270.668 where: short stacking energy: -119.078 Base-Backbone interact. energy: -1.605 local terms energy: -159.230199 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -347.897813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.897813 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -104.912 Base-Backbone interact. energy: -2.152 local terms energy: -148.196087 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -335.489856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489856 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -100.802 Base-Backbone interact. energy: 2.407 local terms energy: -134.362420 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -17.483 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: 134 Temperature: 1.350000 Total energy: -173.824872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.824872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.824872 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -57.358 Base-Backbone interact. energy: -1.728 local terms energy: -105.572521 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -716.618193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.618193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.618193 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -193.037 Base-Backbone interact. energy: 0.132 local terms energy: -208.703315 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -689.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.595709 (E_RNA) where: Base-Base interactions energy: -470.506 where: short stacking energy: -204.109 Base-Backbone interact. energy: -0.891 local terms energy: -218.198689 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -672.407988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.407988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.407988 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -208.074 Base-Backbone interact. energy: -0.161 local terms energy: -203.280267 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -60.504 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -610.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137113 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -184.019 Base-Backbone interact. energy: -1.537 local terms energy: -194.611214 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -577.218255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218255 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.321 local terms energy: -184.823607 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -484.760929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.760929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.760929 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.611 local terms energy: -176.034440 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -440.173076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.173076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.173076 (E_RNA) where: Base-Base interactions energy: -300.067 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.079 local terms energy: -140.026752 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -368.800807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.800807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.800807 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -113.400 Base-Backbone interact. energy: 0.415 local terms energy: -155.569252 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -15.857 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -353.107976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.107976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.107976 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -106.538 Base-Backbone interact. energy: -1.337 local terms energy: -143.605674 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -213.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.299422 (E_RNA) where: Base-Base interactions energy: -91.222 where: short stacking energy: -82.437 Base-Backbone interact. energy: 7.227 local terms energy: -129.304502 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -721.660450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.660450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.660450 (E_RNA) where: Base-Base interactions energy: -495.674 where: short stacking energy: -210.389 Base-Backbone interact. energy: -1.374 local terms energy: -224.612441 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -686.388072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.388072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.388072 (E_RNA) where: Base-Base interactions energy: -472.089 where: short stacking energy: -208.690 Base-Backbone interact. energy: -1.743 local terms energy: -212.555645 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -60.809 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -672.888469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.888469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.888469 (E_RNA) where: Base-Base interactions energy: -474.674 where: short stacking energy: -189.705 Base-Backbone interact. energy: 0.108 local terms energy: -198.323052 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -57.955 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -579.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877749 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.969 local terms energy: -186.375821 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -46.206 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -584.386953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.386953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386953 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.780 local terms energy: -180.037852 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -479.626295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626295 (E_RNA) where: Base-Base interactions energy: -300.418 where: short stacking energy: -132.768 Base-Backbone interact. energy: -1.578 local terms energy: -177.630800 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -359.464824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464824 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.422 local terms energy: -136.246228 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -10.232 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -396.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.195074 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -119.376 Base-Backbone interact. energy: 0.329 local terms energy: -144.459845 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -17.766 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -313.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.386844 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -94.467 Base-Backbone interact. energy: 1.526 local terms energy: -122.173418 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -191.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.075396 (E_RNA) where: Base-Base interactions energy: -72.699 where: short stacking energy: -63.858 Base-Backbone interact. energy: 0.129 local terms energy: -118.505929 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -3.458 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -717.269286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.269286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.269286 (E_RNA) where: Base-Base interactions energy: -501.895 where: short stacking energy: -206.075 Base-Backbone interact. energy: -0.727 local terms energy: -214.647264 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -669.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.632649 (E_RNA) where: Base-Base interactions energy: -453.582 where: short stacking energy: -211.474 Base-Backbone interact. energy: -2.128 local terms energy: -213.922774 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -666.098745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.098745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.098745 (E_RNA) where: Base-Base interactions energy: -453.820 where: short stacking energy: -199.723 Base-Backbone interact. energy: -1.475 local terms energy: -210.803240 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -596.256995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256995 (E_RNA) where: Base-Base interactions energy: -398.231 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.586 local terms energy: -197.440085 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -40.157 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.131044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131044 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.335 local terms energy: -198.289002 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -485.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749969 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.558 local terms energy: -160.158132 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -383.600578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.600578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600578 (E_RNA) where: Base-Base interactions energy: -229.882 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.229 local terms energy: -153.489018 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -424.404076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.404076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.404076 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -117.602 Base-Backbone interact. energy: 2.369 local terms energy: -178.355248 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -27.596 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -307.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.984572 (E_RNA) where: Base-Base interactions energy: -174.435 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.362 local terms energy: -133.187057 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -223.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.108596 (E_RNA) where: Base-Base interactions energy: -111.982 where: short stacking energy: -66.273 Base-Backbone interact. energy: -1.191 local terms energy: -109.935464 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -706.855878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.855878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.855878 (E_RNA) where: Base-Base interactions energy: -490.949 where: short stacking energy: -212.116 Base-Backbone interact. energy: -0.968 local terms energy: -214.939018 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -57.374 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -678.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.397641 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -212.765 Base-Backbone interact. energy: -0.084 local terms energy: -210.182201 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -678.532464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.532464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.532464 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -197.412 Base-Backbone interact. energy: 1.004 local terms energy: -228.946170 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -610.529341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529341 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.075 local terms energy: -197.714457 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -44.946 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -612.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988565 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -182.643 Base-Backbone interact. energy: -0.239 local terms energy: -215.321442 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -509.643426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643426 (E_RNA) where: Base-Base interactions energy: -348.639 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.499 local terms energy: -160.505276 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -450.392596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.392596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392596 (E_RNA) where: Base-Base interactions energy: -306.223 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.223 local terms energy: -143.946265 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -385.165080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.165080 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.404 local terms energy: -151.508697 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -307.931535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.931535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.931535 (E_RNA) where: Base-Base interactions energy: -185.101 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.605 local terms energy: -122.225347 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -13.617 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -180.856597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.856597 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -41.580 Base-Backbone interact. energy: -0.650 local terms energy: -132.877049 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -718.341644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.341644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.341644 (E_RNA) where: Base-Base interactions energy: -503.650 where: short stacking energy: -211.231 Base-Backbone interact. energy: 1.244 local terms energy: -215.935576 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -697.611751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.611751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.611751 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -209.191 Base-Backbone interact. energy: 1.045 local terms energy: -224.082758 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -61.009 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -685.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.357197 (E_RNA) where: Base-Base interactions energy: -468.353 where: short stacking energy: -208.640 Base-Backbone interact. energy: -0.767 local terms energy: -216.237088 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197458 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -165.405 Base-Backbone interact. energy: -1.632 local terms energy: -192.345500 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -46.313 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -604.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141111 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -181.702 Base-Backbone interact. energy: 3.001 local terms energy: -203.032252 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -495.264246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264246 (E_RNA) where: Base-Base interactions energy: -330.462 where: short stacking energy: -149.485 Base-Backbone interact. energy: 1.115 local terms energy: -165.917587 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -454.449953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.449953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449953 (E_RNA) where: Base-Base interactions energy: -285.429 where: short stacking energy: -133.846 Base-Backbone interact. energy: 2.540 local terms energy: -171.561322 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -323.283175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.283175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.283175 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -99.663 Base-Backbone interact. energy: -0.114 local terms energy: -139.905711 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -340.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383211 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.146 local terms energy: -140.902638 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -27.975 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -192.511495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.511495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.511495 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -69.433 Base-Backbone interact. energy: 4.761 local terms energy: -116.395070 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -3.213 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: 140 Temperature: 0.900000 Total energy: -714.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.508724 (E_RNA) where: Base-Base interactions energy: -500.479 where: short stacking energy: -216.142 Base-Backbone interact. energy: -0.178 local terms energy: -213.851994 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -28.858 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -716.936154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.936154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.936154 (E_RNA) where: Base-Base interactions energy: -490.133 where: short stacking energy: -196.581 Base-Backbone interact. energy: -0.023 local terms energy: -226.780494 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -670.981336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.981336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.981336 (E_RNA) where: Base-Base interactions energy: -457.901 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.669 local terms energy: -212.411604 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -612.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556946 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -180.212 Base-Backbone interact. energy: -0.146 local terms energy: -205.525438 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -593.192539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192539 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -171.618 Base-Backbone interact. energy: -1.718 local terms energy: -193.603299 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -484.032622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.032622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032622 (E_RNA) where: Base-Base interactions energy: -324.418 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.302 local terms energy: -159.313175 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -429.822528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.822528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.822528 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.438 local terms energy: -166.446080 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -346.461624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.461624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461624 (E_RNA) where: Base-Base interactions energy: -192.083 where: short stacking energy: -98.934 Base-Backbone interact. energy: 0.342 local terms energy: -154.721336 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -307.530165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.530165 (E_RNA) where: Base-Base interactions energy: -162.970 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.980 local terms energy: -143.579776 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -211.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.596706 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.353 local terms energy: -115.312760 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -2.820 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: 141 Temperature: 0.900000 Total energy: -718.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.365044 (E_RNA) where: Base-Base interactions energy: -505.004 where: short stacking energy: -211.843 Base-Backbone interact. energy: -0.978 local terms energy: -212.382547 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -713.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.157110 (E_RNA) where: Base-Base interactions energy: -494.603 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.069 local terms energy: -218.484973 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -693.211451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.211451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.211451 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -203.917 Base-Backbone interact. energy: -0.971 local terms energy: -213.693930 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -60.272 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -600.539289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539289 (E_RNA) where: Base-Base interactions energy: -400.930 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.223 local terms energy: -199.385951 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -50.882 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: 141 Temperature: 1.100000 Total energy: -603.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084332 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.568 local terms energy: -195.550795 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619159 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -169.397 Base-Backbone interact. energy: -2.546 local terms energy: -164.079543 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -404.471555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471555 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -123.381 Base-Backbone interact. energy: 0.194 local terms energy: -161.541594 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -30.588 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -336.167979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.167979 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.815 local terms energy: -146.995690 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -308.860908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.860908 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -80.632 Base-Backbone interact. energy: 0.805 local terms energy: -139.987934 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -189.382310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.382310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.382310 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.182 local terms energy: -121.954025 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: 3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -707.025818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.025818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.025818 (E_RNA) where: Base-Base interactions energy: -479.897 where: short stacking energy: -207.268 Base-Backbone interact. energy: -1.826 local terms energy: -225.303004 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -705.187003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187003 (E_RNA) where: Base-Base interactions energy: -479.977 where: short stacking energy: -193.607 Base-Backbone interact. energy: -0.729 local terms energy: -224.481306 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -665.508732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.508732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.508732 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.719 local terms energy: -216.328991 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -594.323691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323691 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.205 local terms energy: -205.063148 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -604.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226983 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.228 local terms energy: -187.772836 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.318982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.318982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318982 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.861 local terms energy: -175.617581 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -42.044 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -375.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.612278 (E_RNA) where: Base-Base interactions energy: -227.707 where: short stacking energy: -110.948 Base-Backbone interact. energy: 3.403 local terms energy: -151.308761 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -328.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214732 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.204 local terms energy: -130.324410 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -302.785358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.785358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.785358 (E_RNA) where: Base-Base interactions energy: -169.721 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.338 local terms energy: -132.726735 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -191.006505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.006505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006505 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -57.922 Base-Backbone interact. energy: -0.294 local terms energy: -124.902864 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: 3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -700.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.681397 (E_RNA) where: Base-Base interactions energy: -473.910 where: short stacking energy: -206.346 Base-Backbone interact. energy: -0.744 local terms energy: -226.027235 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -708.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.229450 (E_RNA) where: Base-Base interactions energy: -491.645 where: short stacking energy: -199.408 Base-Backbone interact. energy: -2.238 local terms energy: -214.345841 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -680.130295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.130295 (E_RNA) where: Base-Base interactions energy: -456.416 where: short stacking energy: -199.300 Base-Backbone interact. energy: -0.833 local terms energy: -222.881466 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.594077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594077 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -176.561 Base-Backbone interact. energy: 7.385 local terms energy: -182.612666 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -610.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.403833 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -192.667 Base-Backbone interact. energy: -0.508 local terms energy: -184.119396 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.468112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468112 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.067 local terms energy: -175.961736 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -38.676 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -402.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.959765 (E_RNA) where: Base-Base interactions energy: -228.601 where: short stacking energy: -121.332 Base-Backbone interact. energy: 0.382 local terms energy: -174.741357 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -32.522 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -366.497821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.497821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.497821 (E_RNA) where: Base-Base interactions energy: -211.275 where: short stacking energy: -100.345 Base-Backbone interact. energy: -2.065 local terms energy: -153.157078 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -326.762117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.762117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.762117 (E_RNA) where: Base-Base interactions energy: -179.185 where: short stacking energy: -93.243 Base-Backbone interact. energy: 0.103 local terms energy: -147.680301 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -185.004380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.004380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.004380 (E_RNA) where: Base-Base interactions energy: -76.580 where: short stacking energy: -61.148 Base-Backbone interact. energy: -0.426 local terms energy: -107.998244 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 1.711 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -728.307177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.307177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.307177 (E_RNA) where: Base-Base interactions energy: -508.531 where: short stacking energy: -216.385 Base-Backbone interact. energy: -0.841 local terms energy: -218.935550 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -693.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743058 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -214.041 Base-Backbone interact. energy: 1.208 local terms energy: -209.093790 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -65.090 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -663.636616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.636616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.636616 (E_RNA) where: Base-Base interactions energy: -449.395 where: short stacking energy: -198.431 Base-Backbone interact. energy: -1.228 local terms energy: -213.013478 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -28.327 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -600.750065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750065 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.127 local terms energy: -190.369114 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -582.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.829722 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -171.739 Base-Backbone interact. energy: -1.464 local terms energy: -199.898487 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -579.900473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900473 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.302 local terms energy: -187.480861 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -398.237349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237349 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -107.988 Base-Backbone interact. energy: 0.348 local terms energy: -153.403815 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -13.030 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -352.357778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.357778 (E_RNA) where: Base-Base interactions energy: -203.543 where: short stacking energy: -97.747 Base-Backbone interact. energy: 0.855 local terms energy: -149.669759 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -310.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.899330 (E_RNA) where: Base-Base interactions energy: -164.154 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.851 local terms energy: -145.894449 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -224.703009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.703009 (E_RNA) where: Base-Base interactions energy: -110.464 where: short stacking energy: -67.605 Base-Backbone interact. energy: 1.253 local terms energy: -115.491535 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -730.279714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.279714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.279714 (E_RNA) where: Base-Base interactions energy: -504.775 where: short stacking energy: -214.975 Base-Backbone interact. energy: -0.889 local terms energy: -224.615148 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -688.326624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.326624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.326624 (E_RNA) where: Base-Base interactions energy: -476.979 where: short stacking energy: -207.882 Base-Backbone interact. energy: -1.481 local terms energy: -209.866813 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -670.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.817133 (E_RNA) where: Base-Base interactions energy: -457.372 where: short stacking energy: -200.433 Base-Backbone interact. energy: -1.545 local terms energy: -211.900162 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -632.858655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.858655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.858655 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -175.340 Base-Backbone interact. energy: 0.426 local terms energy: -199.625922 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -555.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152522 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -172.350 Base-Backbone interact. energy: 1.429 local terms energy: -173.059115 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -550.239197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239197 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.815 local terms energy: -188.519790 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -402.345478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.345478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.345478 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.523 local terms energy: -148.276653 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -349.530604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.530604 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.860 local terms energy: -160.103586 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -289.900953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.900953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.900953 (E_RNA) where: Base-Base interactions energy: -165.561 where: short stacking energy: -80.904 Base-Backbone interact. energy: -0.608 local terms energy: -123.732632 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -223.716650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.716650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716650 (E_RNA) where: Base-Base interactions energy: -95.991 where: short stacking energy: -50.138 Base-Backbone interact. energy: -2.101 local terms energy: -125.625406 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -736.169111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.169111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.169111 (E_RNA) where: Base-Base interactions energy: -503.207 where: short stacking energy: -224.604 Base-Backbone interact. energy: -1.596 local terms energy: -231.366212 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -676.984586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.984586 (E_RNA) where: Base-Base interactions energy: -477.088 where: short stacking energy: -200.143 Base-Backbone interact. energy: -0.586 local terms energy: -199.311099 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -659.012536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.012536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.012536 (E_RNA) where: Base-Base interactions energy: -455.388 where: short stacking energy: -196.024 Base-Backbone interact. energy: -2.238 local terms energy: -201.387122 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -21.710 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: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -621.405405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.405405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.405405 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.339 local terms energy: -194.082397 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -600.476070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476070 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.373 local terms energy: -195.499214 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -509.498663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498663 (E_RNA) where: Base-Base interactions energy: -340.932 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.679 local terms energy: -169.245405 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -432.956385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.956385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.956385 (E_RNA) where: Base-Base interactions energy: -261.262 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.591 local terms energy: -171.103379 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -350.805724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.805724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.805724 (E_RNA) where: Base-Base interactions energy: -199.472 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.341 local terms energy: -150.992659 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -19.889 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -288.493676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.493676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.493676 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.985 local terms energy: -127.126122 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -218.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.116722 (E_RNA) where: Base-Base interactions energy: -100.472 where: short stacking energy: -64.172 Base-Backbone interact. energy: 0.874 local terms energy: -118.518889 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -728.441693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.441693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.441693 (E_RNA) where: Base-Base interactions energy: -510.605 where: short stacking energy: -212.518 Base-Backbone interact. energy: -1.174 local terms energy: -216.662170 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -671.835464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.835464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.835464 (E_RNA) where: Base-Base interactions energy: -458.849 where: short stacking energy: -188.250 Base-Backbone interact. energy: -0.946 local terms energy: -212.040162 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -668.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.453817 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -197.023 Base-Backbone interact. energy: -1.449 local terms energy: -205.485121 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -614.172566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.172566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172566 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.977 local terms energy: -207.815488 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -53.114 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -600.441479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441479 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -173.358 Base-Backbone interact. energy: -1.239 local terms energy: -177.096684 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.525 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -538.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.798136 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -143.626 Base-Backbone interact. energy: 1.494 local terms energy: -181.928138 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -464.287049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.287049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287049 (E_RNA) where: Base-Base interactions energy: -294.926 where: short stacking energy: -128.434 Base-Backbone interact. energy: 0.236 local terms energy: -169.596650 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -296.306553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.306553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.306553 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -89.181 Base-Backbone interact. energy: 0.319 local terms energy: -134.186168 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -347.798390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.798390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798390 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.466 local terms energy: -147.297280 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -185.553881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.553881 (E_RNA) where: Base-Base interactions energy: -62.893 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.809 local terms energy: -121.851433 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -726.572246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.572246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.572246 (E_RNA) where: Base-Base interactions energy: -503.340 where: short stacking energy: -204.204 Base-Backbone interact. energy: -0.298 local terms energy: -222.934380 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -56.356 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -684.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.005815 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -203.551 Base-Backbone interact. energy: -0.629 local terms energy: -201.366471 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -652.900842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.900842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.900842 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -177.428 Base-Backbone interact. energy: 0.018 local terms energy: -204.558692 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -602.951139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951139 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -175.835 Base-Backbone interact. energy: -1.783 local terms energy: -176.011930 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -46.799 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -596.733400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733400 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -186.734 Base-Backbone interact. energy: 0.472 local terms energy: -175.064601 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -578.206409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.206409 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -177.933 Base-Backbone interact. energy: 1.130 local terms energy: -203.630704 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -42.601 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -447.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.182651 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -128.105 Base-Backbone interact. energy: -1.182 local terms energy: -164.445184 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -24.902 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -299.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421140 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -87.503 Base-Backbone interact. energy: 0.303 local terms energy: -147.906232 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -326.065947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.065947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.065947 (E_RNA) where: Base-Base interactions energy: -181.789 where: short stacking energy: -95.646 Base-Backbone interact. energy: -1.172 local terms energy: -143.104415 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -189.444753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444753 (E_RNA) where: Base-Base interactions energy: -91.056 where: short stacking energy: -50.957 Base-Backbone interact. energy: -1.425 local terms energy: -96.964311 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: 4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -725.540264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.540264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540264 (E_RNA) where: Base-Base interactions energy: -501.480 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.699 local terms energy: -223.360799 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -59.513 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -678.189447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.189447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.189447 (E_RNA) where: Base-Base interactions energy: -470.696 where: short stacking energy: -195.913 Base-Backbone interact. energy: -1.261 local terms energy: -206.233288 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -673.834298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.834298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.834298 (E_RNA) where: Base-Base interactions energy: -460.872 where: short stacking energy: -198.637 Base-Backbone interact. energy: 0.419 local terms energy: -213.381421 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -597.583398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583398 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -165.454 Base-Backbone interact. energy: -2.034 local terms energy: -184.751088 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -25.213 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -598.297853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297853 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -189.929 Base-Backbone interact. energy: 5.235 local terms energy: -180.799171 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -590.404405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404405 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -191.571 Base-Backbone interact. energy: -0.445 local terms energy: -195.062956 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -52.664 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -459.314840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.314840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.314840 (E_RNA) where: Base-Base interactions energy: -290.529 where: short stacking energy: -138.107 Base-Backbone interact. energy: -1.548 local terms energy: -167.237735 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.205 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -345.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.015895 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -90.346 Base-Backbone interact. energy: 1.406 local terms energy: -144.344518 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -214.360318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.360318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.360318 (E_RNA) where: Base-Base interactions energy: -105.347 where: short stacking energy: -63.251 Base-Backbone interact. energy: 1.448 local terms energy: -110.461323 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -199.732005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.732005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732005 (E_RNA) where: Base-Base interactions energy: -80.355 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.285 local terms energy: -119.091928 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -687.757873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.757873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.757873 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -213.945 Base-Backbone interact. energy: -1.061 local terms energy: -215.452438 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -31.052 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -718.683779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.683779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.683779 (E_RNA) where: Base-Base interactions energy: -500.511 where: short stacking energy: -217.382 Base-Backbone interact. energy: -0.145 local terms energy: -218.027929 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -31.696 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: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -658.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.420177 (E_RNA) where: Base-Base interactions energy: -449.205 where: short stacking energy: -184.963 Base-Backbone interact. energy: -1.647 local terms energy: -207.568069 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -52.119 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -585.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840301 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -161.710 Base-Backbone interact. energy: -2.527 local terms energy: -187.110954 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -43.058 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -575.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236635 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -168.247 Base-Backbone interact. energy: 1.566 local terms energy: -183.600177 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -564.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758654 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -174.090 Base-Backbone interact. energy: 8.294 local terms energy: -195.215852 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -51.826 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -434.233191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.233191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233191 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -130.478 Base-Backbone interact. energy: 0.004 local terms energy: -166.016995 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.486 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -354.375786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.375786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.375786 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.792 local terms energy: -130.367643 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -195.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.520322 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -56.597 Base-Backbone interact. energy: -1.906 local terms energy: -114.601663 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -203.273858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.273858 (E_RNA) where: Base-Base interactions energy: -90.159 where: short stacking energy: -45.805 Base-Backbone interact. energy: 0.523 local terms energy: -113.637896 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: 12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -721.064439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.064439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.064439 (E_RNA) where: Base-Base interactions energy: -487.878 where: short stacking energy: -221.401 Base-Backbone interact. energy: -0.802 local terms energy: -232.384453 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -32.970 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -692.510600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.510600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.510600 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -222.508 Base-Backbone interact. energy: -0.744 local terms energy: -200.755629 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -29.860 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -655.878275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.878275 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -194.185 Base-Backbone interact. energy: -0.407 local terms energy: -206.207068 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -56.111 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -604.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431147 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -191.919 Base-Backbone interact. energy: -0.426 local terms energy: -194.872170 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -49.208 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -579.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954330 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -154.027 Base-Backbone interact. energy: -1.734 local terms energy: -172.851009 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -39.017 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -510.287725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.287725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287725 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.624 local terms energy: -170.676379 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -451.315703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315703 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.949 local terms energy: -174.790620 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -339.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.413582 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -108.714 Base-Backbone interact. energy: -1.531 local terms energy: -145.069253 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -201.666436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.666436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666436 (E_RNA) where: Base-Base interactions energy: -75.481 where: short stacking energy: -58.221 Base-Backbone interact. energy: 0.293 local terms energy: -126.478511 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -223.695478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.695478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.695478 (E_RNA) where: Base-Base interactions energy: -111.665 where: short stacking energy: -61.096 Base-Backbone interact. energy: -1.870 local terms energy: -110.160793 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -708.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.362443 (E_RNA) where: Base-Base interactions energy: -482.060 where: short stacking energy: -198.903 Base-Backbone interact. energy: -0.572 local terms energy: -225.730591 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -59.354 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -686.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.616514 (E_RNA) where: Base-Base interactions energy: -470.158 where: short stacking energy: -195.235 Base-Backbone interact. energy: -0.268 local terms energy: -216.191062 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -55.308 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -673.883558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.883558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.883558 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -200.587 Base-Backbone interact. energy: -1.150 local terms energy: -200.035055 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -604.725616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725616 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -181.969 Base-Backbone interact. energy: 3.134 local terms energy: -211.516698 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -31.285 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -589.296889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296889 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.562 local terms energy: -195.321400 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -518.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842848 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.838 local terms energy: -175.680355 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -452.750292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.750292 (E_RNA) where: Base-Base interactions energy: -291.784 where: short stacking energy: -140.495 Base-Backbone interact. energy: -1.041 local terms energy: -159.926146 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -326.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587950 (E_RNA) where: Base-Base interactions energy: -178.959 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.864 local terms energy: -146.764976 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -21.953 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -195.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.267878 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.591 local terms energy: -131.632449 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -1.992 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -182.701157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.701157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.701157 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.851 local terms energy: -119.930079 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: 6.709 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -712.820027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.820027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.820027 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -219.050 Base-Backbone interact. energy: -0.429 local terms energy: -211.652997 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -60.459 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -689.593316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.593316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.593316 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -204.942 Base-Backbone interact. energy: -1.097 local terms energy: -214.213706 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -666.115555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.115555 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -193.357 Base-Backbone interact. energy: 1.306 local terms energy: -219.498221 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -606.121486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121486 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -189.989 Base-Backbone interact. energy: -1.193 local terms energy: -198.172224 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -28.297 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -585.542549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542549 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.416 local terms energy: -186.807342 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -46.233 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -489.496059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.496059 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -145.909 Base-Backbone interact. energy: -1.161 local terms energy: -151.515013 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -436.699159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.699159 (E_RNA) where: Base-Base interactions energy: -273.820 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.584 local terms energy: -162.294704 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -346.905264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.905264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.905264 (E_RNA) where: Base-Base interactions energy: -196.794 where: short stacking energy: -93.686 Base-Backbone interact. energy: 2.304 local terms energy: -152.414833 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -202.768262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.768262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.768262 (E_RNA) where: Base-Base interactions energy: -78.491 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.628 local terms energy: -123.649357 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -4.239 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -212.579694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579694 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -69.197 Base-Backbone interact. energy: 2.477 local terms energy: -113.624223 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -718.261307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.261307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.261307 (E_RNA) where: Base-Base interactions energy: -495.775 where: short stacking energy: -206.471 Base-Backbone interact. energy: -0.175 local terms energy: -222.310984 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -682.589095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.589095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.589095 (E_RNA) where: Base-Base interactions energy: -463.094 where: short stacking energy: -190.409 Base-Backbone interact. energy: -3.766 local terms energy: -215.729203 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -52.832 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -687.110145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.110145 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.312 local terms energy: -227.327539 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -603.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800260 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -200.610 Base-Backbone interact. energy: -1.068 local terms energy: -192.174225 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -50.124 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464410 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.188 local terms energy: -181.718384 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.042 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: 154 Temperature: 1.150000 Total energy: -522.608597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608597 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -147.785 Base-Backbone interact. energy: 0.496 local terms energy: -177.161130 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -457.135838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135838 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.916 local terms energy: -151.869373 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -25.371 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -369.362325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362325 (E_RNA) where: Base-Base interactions energy: -218.996 where: short stacking energy: -104.409 Base-Backbone interact. energy: 1.113 local terms energy: -151.479917 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -20.266 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -226.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386396 (E_RNA) where: Base-Base interactions energy: -114.344 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.217 local terms energy: -111.825245 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -189.934461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.934461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.934461 (E_RNA) where: Base-Base interactions energy: -77.034 where: short stacking energy: -71.831 Base-Backbone interact. energy: 0.087 local terms energy: -112.987231 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -710.219036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219036 (E_RNA) where: Base-Base interactions energy: -489.398 where: short stacking energy: -199.449 Base-Backbone interact. energy: 0.132 local terms energy: -220.953253 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -678.165702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.165702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.165702 (E_RNA) where: Base-Base interactions energy: -462.874 where: short stacking energy: -209.869 Base-Backbone interact. energy: -1.167 local terms energy: -214.124163 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -31.176 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -674.420804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.420804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.420804 (E_RNA) where: Base-Base interactions energy: -469.215 where: short stacking energy: -190.012 Base-Backbone interact. energy: -1.749 local terms energy: -203.456670 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -605.546529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546529 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -180.803 Base-Backbone interact. energy: 0.501 local terms energy: -194.524879 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -574.181764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181764 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.971 local terms energy: -190.226437 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -553.475465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475465 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -168.522 Base-Backbone interact. energy: -3.251 local terms energy: -175.383147 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -38.751 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -452.039940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.039940 (E_RNA) where: Base-Base interactions energy: -297.257 where: short stacking energy: -150.936 Base-Backbone interact. energy: 0.715 local terms energy: -155.498052 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -337.106913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.106913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.106913 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -94.877 Base-Backbone interact. energy: 0.096 local terms energy: -131.141190 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -198.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.499325 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.360 local terms energy: -110.061519 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -171.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.254483 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -48.378 Base-Backbone interact. energy: -0.124 local terms energy: -119.842021 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: 3.891 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -717.246342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.246342 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -215.470 Base-Backbone interact. energy: 0.699 local terms energy: -229.093771 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -35.745 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -687.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.352690 (E_RNA) where: Base-Base interactions energy: -475.912 where: short stacking energy: -217.323 Base-Backbone interact. energy: -0.638 local terms energy: -210.802677 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -686.563919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.563919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.563919 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -204.351 Base-Backbone interact. energy: -1.280 local terms energy: -214.035545 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -629.371373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.371373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371373 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -198.476 Base-Backbone interact. energy: -1.141 local terms energy: -201.727862 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -27.650 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -595.120168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120168 (E_RNA) where: Base-Base interactions energy: -403.320 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.920 local terms energy: -190.880092 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -558.985523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985523 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.783 local terms energy: -185.004202 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -433.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.270181 (E_RNA) where: Base-Base interactions energy: -276.546 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.619 local terms energy: -156.105205 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -33.531 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -319.995404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995404 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.817 local terms energy: -129.705599 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -199.844637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.844637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.844637 (E_RNA) where: Base-Base interactions energy: -62.218 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.371 local terms energy: -137.255396 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: 1.304 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -183.232880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.232880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.232880 (E_RNA) where: Base-Base interactions energy: -61.874 where: short stacking energy: -50.256 Base-Backbone interact. energy: -1.801 local terms energy: -119.557591 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -0.739 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: 157 Temperature: 0.900000 Total energy: -705.231691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.231691 (E_RNA) where: Base-Base interactions energy: -481.403 where: short stacking energy: -217.791 Base-Backbone interact. energy: -0.212 local terms energy: -223.616191 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.108 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -688.384964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.384964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.384964 (E_RNA) where: Base-Base interactions energy: -468.414 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.968 local terms energy: -219.002940 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -53.154 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -679.231048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.231048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.231048 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -198.231 Base-Backbone interact. energy: -0.620 local terms energy: -209.422456 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -606.183144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183144 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.804 local terms energy: -196.235119 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -584.910681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910681 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.229 local terms energy: -205.819378 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -54.793 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -521.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228808 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.837 local terms energy: -172.699866 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -33.895 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -429.726590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.726590 (E_RNA) where: Base-Base interactions energy: -282.014 where: short stacking energy: -116.314 Base-Backbone interact. energy: -1.191 local terms energy: -146.521549 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -336.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.584301 (E_RNA) where: Base-Base interactions energy: -192.532 where: short stacking energy: -91.174 Base-Backbone interact. energy: 0.345 local terms energy: -144.397828 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -13.570 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -208.172010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.172010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.172010 (E_RNA) where: Base-Base interactions energy: -99.488 where: short stacking energy: -48.169 Base-Backbone interact. energy: 0.907 local terms energy: -109.591249 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -189.483940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.483940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.483940 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.552 local terms energy: -114.528259 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: 5.812 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -705.440661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.440661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440661 (E_RNA) where: Base-Base interactions energy: -495.984 where: short stacking energy: -210.462 Base-Backbone interact. energy: 0.211 local terms energy: -209.667321 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -61.279 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -703.778350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.778350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.778350 (E_RNA) where: Base-Base interactions energy: -495.005 where: short stacking energy: -208.873 Base-Backbone interact. energy: -0.696 local terms energy: -208.077340 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -63.385 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -694.987848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.987848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.987848 (E_RNA) where: Base-Base interactions energy: -489.282 where: short stacking energy: -206.943 Base-Backbone interact. energy: 0.404 local terms energy: -206.109262 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -599.998943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.998943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998943 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -171.916 Base-Backbone interact. energy: 0.170 local terms energy: -186.815946 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -44.502 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -554.958195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958195 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -161.668 Base-Backbone interact. energy: 2.155 local terms energy: -172.611421 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -39.739 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -571.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780665 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.123 local terms energy: -188.658584 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -379.652798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.652798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.652798 (E_RNA) where: Base-Base interactions energy: -239.918 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.320 local terms energy: -139.414895 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -413.332591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.332591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.332591 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -113.812 Base-Backbone interact. energy: -2.023 local terms energy: -155.696166 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -20.690 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -200.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.679770 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.347 local terms energy: -130.482929 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -176.764387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.764387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.764387 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -38.868 Base-Backbone interact. energy: 0.447 local terms energy: -129.413570 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: 10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -702.956362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.956362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.956362 (E_RNA) where: Base-Base interactions energy: -485.583 where: short stacking energy: -205.846 Base-Backbone interact. energy: -0.578 local terms energy: -216.795449 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -27.838 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: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -729.104986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.104986 (E_RNA) where: Base-Base interactions energy: -499.055 where: short stacking energy: -215.333 Base-Backbone interact. energy: -1.291 local terms energy: -228.758432 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -63.525 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -677.532687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.532687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.532687 (E_RNA) where: Base-Base interactions energy: -471.858 where: short stacking energy: -195.131 Base-Backbone interact. energy: -0.468 local terms energy: -205.206500 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -604.068365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.068365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.068365 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.647 local terms energy: -195.147045 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -571.332987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332987 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -158.725 Base-Backbone interact. energy: -2.117 local terms energy: -171.673881 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -558.001601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.001601 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.140 local terms energy: -179.590389 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -366.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731654 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -95.365 Base-Backbone interact. energy: 0.240 local terms energy: -136.496696 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -417.561326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.561326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561326 (E_RNA) where: Base-Base interactions energy: -250.131 where: short stacking energy: -117.516 Base-Backbone interact. energy: 0.327 local terms energy: -167.756545 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -28.257 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -205.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.098635 (E_RNA) where: Base-Base interactions energy: -62.040 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.000 local terms energy: -143.058137 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -242.874255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.874255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.874255 (E_RNA) where: Base-Base interactions energy: -114.618 where: short stacking energy: -75.812 Base-Backbone interact. energy: 1.099 local terms energy: -129.354536 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -4.825 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -712.335712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.335712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.335712 (E_RNA) where: Base-Base interactions energy: -492.405 where: short stacking energy: -200.746 Base-Backbone interact. energy: -0.849 local terms energy: -219.081502 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -60.061 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -701.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.201478 (E_RNA) where: Base-Base interactions energy: -489.959 where: short stacking energy: -212.772 Base-Backbone interact. energy: -0.848 local terms energy: -210.394465 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -676.201712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.201712 (E_RNA) where: Base-Base interactions energy: -454.225 where: short stacking energy: -194.210 Base-Backbone interact. energy: 1.627 local terms energy: -223.604118 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -59.319 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: 160 Temperature: 1.050000 Total energy: -595.277306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277306 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -175.266 Base-Backbone interact. energy: -1.577 local terms energy: -195.548090 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -48.124 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -570.484427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484427 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -166.698 Base-Backbone interact. energy: 1.543 local terms energy: -177.259092 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -553.948894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948894 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.869 local terms energy: -183.010292 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -437.235673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.235673 (E_RNA) where: Base-Base interactions energy: -269.167 where: short stacking energy: -124.319 Base-Backbone interact. energy: -1.890 local terms energy: -166.178190 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -372.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544969 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.387 local terms energy: -142.486535 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -14.190 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -214.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.005415 (E_RNA) where: Base-Base interactions energy: -97.144 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.059 local terms energy: -116.802142 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -5.975 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -212.802467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802467 (E_RNA) where: Base-Base interactions energy: -81.749 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.552 local terms energy: -130.501982 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -722.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.277790 (E_RNA) where: Base-Base interactions energy: -506.354 where: short stacking energy: -210.924 Base-Backbone interact. energy: -0.909 local terms energy: -215.014907 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.123 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -699.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.963907 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -200.954 Base-Backbone interact. energy: -0.572 local terms energy: -207.439109 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -58.680 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -678.082069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.082069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082069 (E_RNA) where: Base-Base interactions energy: -460.118 where: short stacking energy: -186.412 Base-Backbone interact. energy: -1.339 local terms energy: -216.625080 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -611.464290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.464290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.464290 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -179.832 Base-Backbone interact. energy: 1.377 local terms energy: -202.709224 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -555.772334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772334 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -146.674 Base-Backbone interact. energy: -2.088 local terms energy: -180.152541 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -525.991690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991690 (E_RNA) where: Base-Base interactions energy: -348.395 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.973 local terms energy: -176.624322 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -461.499011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.499011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.499011 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -138.967 Base-Backbone interact. energy: -1.199 local terms energy: -170.277204 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -394.217862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.217862 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -113.348 Base-Backbone interact. energy: 1.861 local terms energy: -145.355987 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -17.258 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -201.485192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.485192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.485192 (E_RNA) where: Base-Base interactions energy: -88.218 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.536 local terms energy: -112.730490 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -215.218675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.218675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218675 (E_RNA) where: Base-Base interactions energy: -100.710 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.052 local terms energy: -114.456693 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -707.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.857177 (E_RNA) where: Base-Base interactions energy: -484.976 where: short stacking energy: -203.082 Base-Backbone interact. energy: -1.260 local terms energy: -221.621823 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -62.411 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -700.725880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.725880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.725880 (E_RNA) where: Base-Base interactions energy: -489.709 where: short stacking energy: -205.991 Base-Backbone interact. energy: -1.124 local terms energy: -209.892282 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -658.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.026068 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -182.040 Base-Backbone interact. energy: 1.273 local terms energy: -215.391535 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -584.733761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733761 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.952 local terms energy: -199.842030 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -542.270683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270683 (E_RNA) where: Base-Base interactions energy: -348.160 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.268 local terms energy: -193.843066 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -547.585385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585385 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -152.511 Base-Backbone interact. energy: -2.354 local terms energy: -173.129430 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -40.556 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -442.744824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744824 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.231 local terms energy: -180.717208 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -427.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.561055 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -125.240 Base-Backbone interact. energy: -0.614 local terms energy: -145.157272 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -193.364293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.364293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.364293 (E_RNA) where: Base-Base interactions energy: -82.539 where: short stacking energy: -54.779 Base-Backbone interact. energy: -0.691 local terms energy: -110.134318 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -182.948957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.948957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948957 (E_RNA) where: Base-Base interactions energy: -51.868 where: short stacking energy: -46.710 Base-Backbone interact. energy: 0.003 local terms energy: -131.084914 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: 4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -719.920055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.920055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.920055 (E_RNA) where: Base-Base interactions energy: -491.979 where: short stacking energy: -210.601 Base-Backbone interact. energy: -0.751 local terms energy: -227.189919 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -677.195348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.195348 (E_RNA) where: Base-Base interactions energy: -477.172 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.927 local terms energy: -199.097119 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -688.890576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.890576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.890576 (E_RNA) where: Base-Base interactions energy: -494.185 where: short stacking energy: -202.968 Base-Backbone interact. energy: -0.905 local terms energy: -193.799963 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -59.344 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566977 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -194.549 Base-Backbone interact. energy: -1.577 local terms energy: -186.480175 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -604.423810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423810 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.239 local terms energy: -201.892026 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -580.900383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900383 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -145.052 Base-Backbone interact. energy: 2.365 local terms energy: -180.839843 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -451.362640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.362640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.362640 (E_RNA) where: Base-Base interactions energy: -283.805 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.414 local terms energy: -167.144009 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -416.485546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.485546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.485546 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -117.964 Base-Backbone interact. energy: -1.421 local terms energy: -143.979381 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -21.989 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -189.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770113 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -61.527 Base-Backbone interact. energy: -1.148 local terms energy: -102.552886 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: 13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -207.947792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.947792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947792 (E_RNA) where: Base-Base interactions energy: -94.470 where: short stacking energy: -62.374 Base-Backbone interact. energy: 3.912 local terms energy: -117.389285 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -719.868411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.868411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.868411 (E_RNA) where: Base-Base interactions energy: -498.822 where: short stacking energy: -210.835 Base-Backbone interact. energy: 0.071 local terms energy: -221.118158 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -61.717 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -691.543952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.543952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.543952 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -210.217 Base-Backbone interact. energy: 1.842 local terms energy: -220.920085 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -701.844680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.844680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.844680 (E_RNA) where: Base-Base interactions energy: -476.959 where: short stacking energy: -210.117 Base-Backbone interact. energy: -0.681 local terms energy: -224.205149 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -53.647 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: 164 Temperature: 1.050000 Total energy: -587.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769614 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -168.937 Base-Backbone interact. energy: 0.838 local terms energy: -193.885060 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -24.886 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -584.419962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419962 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -162.940 Base-Backbone interact. energy: -1.469 local terms energy: -181.233853 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -595.080999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080999 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -166.463 Base-Backbone interact. energy: 0.064 local terms energy: -194.611052 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -60.225 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -466.093365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.093365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093365 (E_RNA) where: Base-Base interactions energy: -290.646 where: short stacking energy: -129.253 Base-Backbone interact. energy: -1.707 local terms energy: -173.740568 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -29.661 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -444.230013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230013 (E_RNA) where: Base-Base interactions energy: -284.759 where: short stacking energy: -131.748 Base-Backbone interact. energy: 0.176 local terms energy: -159.646198 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -221.717749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.717749 (E_RNA) where: Base-Base interactions energy: -104.384 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.207 local terms energy: -117.126813 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: 5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -188.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.401898 (E_RNA) where: Base-Base interactions energy: -68.119 where: short stacking energy: -41.350 Base-Backbone interact. energy: 0.720 local terms energy: -121.002394 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: 4.959 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -709.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.137518 (E_RNA) where: Base-Base interactions energy: -484.450 where: short stacking energy: -201.727 Base-Backbone interact. energy: -2.165 local terms energy: -222.522376 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -705.829415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.829415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.829415 (E_RNA) where: Base-Base interactions energy: -485.777 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.626 local terms energy: -219.426658 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -677.495452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.495452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.495452 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -199.608 Base-Backbone interact. energy: -0.514 local terms energy: -209.644206 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -619.378502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378502 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -185.501 Base-Backbone interact. energy: -0.495 local terms energy: -195.669149 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -593.658573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.658573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658573 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.267 local terms energy: -199.550977 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -524.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816175 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -146.161 Base-Backbone interact. energy: -1.174 local terms energy: -176.614256 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -502.802604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802604 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -151.049 Base-Backbone interact. energy: 0.219 local terms energy: -163.022453 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -434.450365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.450365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.450365 (E_RNA) where: Base-Base interactions energy: -268.688 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.713 local terms energy: -165.049779 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -188.443616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.443616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.443616 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -61.462 Base-Backbone interact. energy: 2.580 local terms energy: -125.008329 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -185.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.679674 (E_RNA) where: Base-Base interactions energy: -69.442 where: short stacking energy: -66.781 Base-Backbone interact. energy: 0.768 local terms energy: -117.005959 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -717.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.051372 (E_RNA) where: Base-Base interactions energy: -484.494 where: short stacking energy: -208.346 Base-Backbone interact. energy: -1.088 local terms energy: -231.469497 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -705.571848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.571848 (E_RNA) where: Base-Base interactions energy: -480.692 where: short stacking energy: -209.419 Base-Backbone interact. energy: -2.112 local terms energy: -222.767260 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -680.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.783000 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -210.313 Base-Backbone interact. energy: -0.537 local terms energy: -214.664812 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -61.022 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -599.813724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813724 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -179.558 Base-Backbone interact. energy: -1.499 local terms energy: -185.726183 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140511 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.266 local terms energy: -182.585386 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.831 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.576021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.576021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576021 (E_RNA) where: Base-Base interactions energy: -356.860 where: short stacking energy: -149.903 Base-Backbone interact. energy: -1.808 local terms energy: -178.908844 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -497.513946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513946 (E_RNA) where: Base-Base interactions energy: -333.875 where: short stacking energy: -133.468 Base-Backbone interact. energy: -1.329 local terms energy: -162.310389 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -459.651903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.651903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651903 (E_RNA) where: Base-Base interactions energy: -311.165 where: short stacking energy: -136.567 Base-Backbone interact. energy: 1.635 local terms energy: -150.121880 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -18.782 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -211.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.190270 (E_RNA) where: Base-Base interactions energy: -90.635 where: short stacking energy: -66.708 Base-Backbone interact. energy: 0.610 local terms energy: -121.164534 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: 4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -206.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.073294 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -45.472 Base-Backbone interact. energy: 1.130 local terms energy: -137.350859 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.955 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: 167 Temperature: 0.900000 Total energy: -713.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.801023 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -211.625 Base-Backbone interact. energy: -0.735 local terms energy: -222.309410 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -707.551491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.551491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.551491 (E_RNA) where: Base-Base interactions energy: -482.613 where: short stacking energy: -204.118 Base-Backbone interact. energy: 2.510 local terms energy: -227.448285 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -59.673 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -683.929976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.929976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.929976 (E_RNA) where: Base-Base interactions energy: -459.475 where: short stacking energy: -202.845 Base-Backbone interact. energy: -0.232 local terms energy: -224.223140 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -609.142397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.142397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142397 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -165.033 Base-Backbone interact. energy: 2.867 local terms energy: -194.262491 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -554.743873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743873 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -165.693 Base-Backbone interact. energy: -1.258 local terms energy: -174.820653 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.580 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -537.857816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.857816 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.304 local terms energy: -180.680849 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -471.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.077247 (E_RNA) where: Base-Base interactions energy: -306.331 where: short stacking energy: -136.546 Base-Backbone interact. energy: 0.117 local terms energy: -164.863723 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -458.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812173 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -126.673 Base-Backbone interact. energy: 1.350 local terms energy: -170.921876 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -216.838412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838412 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.193 local terms energy: -120.601803 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -190.983937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.983937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.983937 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -60.745 Base-Backbone interact. energy: 3.498 local terms energy: -129.829049 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -719.063239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.063239 (E_RNA) where: Base-Base interactions energy: -497.622 where: short stacking energy: -229.334 Base-Backbone interact. energy: -1.250 local terms energy: -220.191214 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -701.135297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.135297 (E_RNA) where: Base-Base interactions energy: -489.245 where: short stacking energy: -191.542 Base-Backbone interact. energy: -2.087 local terms energy: -209.803094 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -56.682 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -637.666318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.666318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.666318 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -181.524 Base-Backbone interact. energy: 0.169 local terms energy: -196.538382 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -666.618454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.618454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.618454 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -202.627 Base-Backbone interact. energy: -0.278 local terms energy: -212.304570 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -61.228 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -555.474105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474105 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.353 local terms energy: -180.039121 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -539.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221544 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.849 local terms energy: -170.288799 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -33.536 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -484.387505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.387505 (E_RNA) where: Base-Base interactions energy: -308.313 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.374 local terms energy: -175.700666 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -435.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.398524 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.772 local terms energy: -163.355336 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -192.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.116634 (E_RNA) where: Base-Base interactions energy: -84.064 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.484 local terms energy: -107.569359 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -1.185 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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -191.910310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.910310 (E_RNA) where: Base-Base interactions energy: -68.938 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.346 local terms energy: -122.625737 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -4.965 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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -711.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.474283 (E_RNA) where: Base-Base interactions energy: -497.815 where: short stacking energy: -207.311 Base-Backbone interact. energy: -0.281 local terms energy: -213.377924 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -659.291836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.291836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.291836 (E_RNA) where: Base-Base interactions energy: -462.604 where: short stacking energy: -186.081 Base-Backbone interact. energy: 4.237 local terms energy: -200.924726 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.788 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: 169 Temperature: 1.000000 Total energy: -684.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.671122 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -190.262 Base-Backbone interact. energy: -0.414 local terms energy: -210.794600 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -651.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.827524 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -190.248 Base-Backbone interact. energy: -1.010 local terms energy: -204.604526 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -556.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120810 (E_RNA) where: Base-Base interactions energy: -360.049 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.178 local terms energy: -195.894203 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -496.214919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214919 (E_RNA) where: Base-Base interactions energy: -315.460 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.163 local terms energy: -180.591767 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -42.078 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -495.044213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.044213 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -145.690 Base-Backbone interact. energy: -1.463 local terms energy: -139.119801 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -456.542084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542084 (E_RNA) where: Base-Base interactions energy: -302.286 where: short stacking energy: -121.823 Base-Backbone interact. energy: 0.449 local terms energy: -154.705055 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -31.630 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -222.718546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.718546 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -73.951 Base-Backbone interact. energy: 4.271 local terms energy: -128.879090 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -172.849069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.849069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.849069 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -57.786 Base-Backbone interact. energy: 1.689 local terms energy: -106.088649 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -719.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.743888 (E_RNA) where: Base-Base interactions energy: -499.368 where: short stacking energy: -222.259 Base-Backbone interact. energy: -0.272 local terms energy: -220.103416 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -64.131 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -646.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.246591 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -176.790 Base-Backbone interact. energy: -0.252 local terms energy: -214.064587 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -670.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.949641 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -201.962 Base-Backbone interact. energy: -1.437 local terms energy: -195.747790 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -49.433 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -673.355354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.355354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.355354 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -190.587 Base-Backbone interact. energy: -0.313 local terms energy: -194.493330 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -574.103403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103403 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -183.891 Base-Backbone interact. energy: -0.213 local terms energy: -197.831985 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.971 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -481.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.523838 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.326 local terms energy: -161.335691 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -452.895431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.895431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.895431 (E_RNA) where: Base-Base interactions energy: -291.770 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.894 local terms energy: -160.230981 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -467.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295954 (E_RNA) where: Base-Base interactions energy: -314.400 where: short stacking energy: -141.823 Base-Backbone interact. energy: 3.518 local terms energy: -156.413906 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -196.564604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.564604 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -52.955 Base-Backbone interact. energy: 0.677 local terms energy: -130.486203 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: 3.043 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -196.856044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.856044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856044 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -53.763 Base-Backbone interact. energy: -1.302 local terms energy: -129.290557 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -724.289761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.289761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.289761 (E_RNA) where: Base-Base interactions energy: -503.338 where: short stacking energy: -226.005 Base-Backbone interact. energy: -1.612 local terms energy: -219.339400 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -61.533 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: 171 Temperature: 0.950000 Total energy: -669.162391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.162391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.162391 (E_RNA) where: Base-Base interactions energy: -462.742 where: short stacking energy: -190.526 Base-Backbone interact. energy: 0.922 local terms energy: -207.342684 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -55.717 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -617.875869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.875869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875869 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -167.141 Base-Backbone interact. energy: -1.331 local terms energy: -183.964432 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -670.501403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.501403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.501403 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.159 local terms energy: -207.066973 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -567.760902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760902 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -180.439 Base-Backbone interact. energy: 0.689 local terms energy: -180.423603 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -18.820 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -482.800749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800749 (E_RNA) where: Base-Base interactions energy: -318.752 where: short stacking energy: -135.890 Base-Backbone interact. energy: 0.069 local terms energy: -164.117951 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147033 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -129.750 Base-Backbone interact. energy: -1.526 local terms energy: -171.808053 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -34.708 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -486.200702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.200702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200702 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.262 local terms energy: -176.537549 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -36.591 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -194.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.806071 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.047 local terms energy: -132.036475 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -0.485 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -200.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563034 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -63.697 Base-Backbone interact. energy: -1.550 local terms energy: -133.192004 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -12.112 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: 172 Temperature: 0.900000 Total energy: -712.253165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.253165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.253165 (E_RNA) where: Base-Base interactions energy: -494.031 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.474 local terms energy: -217.748799 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -671.508124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.508124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.508124 (E_RNA) where: Base-Base interactions energy: -466.007 where: short stacking energy: -198.590 Base-Backbone interact. energy: -0.251 local terms energy: -205.250143 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.276 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -689.303865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.303865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.303865 (E_RNA) where: Base-Base interactions energy: -474.939 where: short stacking energy: -206.177 Base-Backbone interact. energy: -0.277 local terms energy: -214.088570 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -60.383 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: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -592.302841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302841 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.673 local terms energy: -179.710610 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -536.894163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894163 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.294 local terms energy: -192.525945 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -35.121 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -471.524746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.524746 (E_RNA) where: Base-Base interactions energy: -300.754 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.328 local terms energy: -170.443170 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -23.545 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -485.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.675032 (E_RNA) where: Base-Base interactions energy: -314.476 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.195 local terms energy: -170.003661 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -32.344 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -467.501476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.501476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.501476 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -129.456 Base-Backbone interact. energy: -1.264 local terms energy: -145.768249 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -29.369 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -234.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.031543 (E_RNA) where: Base-Base interactions energy: -108.207 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.929 local terms energy: -124.895687 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -228.596169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.596169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596169 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -69.500 Base-Backbone interact. energy: 1.468 local terms energy: -135.445540 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -12.112 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: 173 Temperature: 0.900000 Total energy: -717.320438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.320438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.320438 (E_RNA) where: Base-Base interactions energy: -504.981 where: short stacking energy: -213.191 Base-Backbone interact. energy: -0.848 local terms energy: -211.490807 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -57.773 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -707.156030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.156030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.156030 (E_RNA) where: Base-Base interactions energy: -493.585 where: short stacking energy: -215.480 Base-Backbone interact. energy: 0.625 local terms energy: -214.196010 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -59.804 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -663.479830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.479830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.479830 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -197.374 Base-Backbone interact. energy: -1.080 local terms energy: -211.779061 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -640.069819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.069819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069819 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.713 local terms energy: -201.038974 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -525.696092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.696092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696092 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.769 local terms energy: -172.974618 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -33.569 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -555.602136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602136 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -172.843 Base-Backbone interact. energy: -1.149 local terms energy: -188.733029 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -45.984 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: 173 Temperature: 1.200000 Total energy: -465.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.642985 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -121.115 Base-Backbone interact. energy: 0.063 local terms energy: -156.499286 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -444.050539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.050539 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.650 local terms energy: -150.986012 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -260.318094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.318094 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -84.940 Base-Backbone interact. energy: 1.815 local terms energy: -137.267464 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -176.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.962568 (E_RNA) where: Base-Base interactions energy: -80.489 where: short stacking energy: -60.023 Base-Backbone interact. energy: 0.125 local terms energy: -96.598864 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -708.142772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.142772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.142772 (E_RNA) where: Base-Base interactions energy: -497.928 where: short stacking energy: -209.198 Base-Backbone interact. energy: -0.500 local terms energy: -209.714925 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -692.109908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.109908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.109908 (E_RNA) where: Base-Base interactions energy: -485.330 where: short stacking energy: -207.149 Base-Backbone interact. energy: 0.335 local terms energy: -207.114559 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -646.548288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.548288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.548288 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -198.945 Base-Backbone interact. energy: -0.026 local terms energy: -197.088593 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -61.674 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -629.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.654909 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.676 local terms energy: -183.562859 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.662959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662959 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.522 local terms energy: -188.785382 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -502.993535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993535 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.072 local terms energy: -177.204734 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -469.522833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.522833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.522833 (E_RNA) where: Base-Base interactions energy: -312.211 where: short stacking energy: -138.043 Base-Backbone interact. energy: -1.082 local terms energy: -156.230726 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -460.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.091632 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.542 local terms energy: -157.084620 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -232.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.377012 (E_RNA) where: Base-Base interactions energy: -99.116 where: short stacking energy: -66.497 Base-Backbone interact. energy: 0.571 local terms energy: -133.832915 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -193.835631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.835631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.835631 (E_RNA) where: Base-Base interactions energy: -83.101 where: short stacking energy: -46.730 Base-Backbone interact. energy: 1.375 local terms energy: -112.109650 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 15.237 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -708.814799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.814799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.814799 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.679 local terms energy: -214.324464 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -676.093626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.093626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.093626 (E_RNA) where: Base-Base interactions energy: -476.427 where: short stacking energy: -193.853 Base-Backbone interact. energy: -0.151 local terms energy: -199.515226 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -25.253 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -682.232530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.232530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.232530 (E_RNA) where: Base-Base interactions energy: -472.271 where: short stacking energy: -200.516 Base-Backbone interact. energy: 0.098 local terms energy: -210.060194 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -621.625394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.625394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.625394 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -176.588 Base-Backbone interact. energy: -1.982 local terms energy: -189.913107 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -55.172 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.744468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744468 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.319 local terms energy: -164.712782 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -43.948 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -491.645493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.645493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.645493 (E_RNA) where: Base-Base interactions energy: -317.148 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.420 local terms energy: -174.077754 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -39.559 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -463.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751020 (E_RNA) where: Base-Base interactions energy: -288.670 where: short stacking energy: -134.135 Base-Backbone interact. energy: -1.489 local terms energy: -173.591890 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -448.825500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.825500 (E_RNA) where: Base-Base interactions energy: -295.107 where: short stacking energy: -140.329 Base-Backbone interact. energy: 1.260 local terms energy: -154.978726 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -184.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.456971 (E_RNA) where: Base-Base interactions energy: -63.745 where: short stacking energy: -55.299 Base-Backbone interact. energy: -1.103 local terms energy: -119.609031 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -194.570104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.570104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.570104 (E_RNA) where: Base-Base interactions energy: -66.597 where: short stacking energy: -45.527 Base-Backbone interact. energy: 0.476 local terms energy: -128.449241 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -695.631941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.631941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631941 (E_RNA) where: Base-Base interactions energy: -481.650 where: short stacking energy: -191.301 Base-Backbone interact. energy: -0.782 local terms energy: -213.200219 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -49.443 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -682.279690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.279690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.279690 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -182.604 Base-Backbone interact. energy: -1.312 local terms energy: -206.603372 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -665.153947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.153947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.153947 (E_RNA) where: Base-Base interactions energy: -467.837 where: short stacking energy: -188.606 Base-Backbone interact. energy: -0.576 local terms energy: -196.741559 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -579.480307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480307 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.858 local terms energy: -198.281139 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -571.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461240 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.750 local terms energy: -186.915852 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -498.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977814 (E_RNA) where: Base-Base interactions energy: -325.895 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.173 local terms energy: -172.909687 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -465.382887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.382887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.382887 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.358 local terms energy: -162.263368 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -440.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.888836 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.965 local terms energy: -165.483698 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -20.364 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -194.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.698164 (E_RNA) where: Base-Base interactions energy: -84.654 where: short stacking energy: -69.002 Base-Backbone interact. energy: 0.249 local terms energy: -110.293533 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: 5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -173.624425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.624425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.624425 (E_RNA) where: Base-Base interactions energy: -51.489 where: short stacking energy: -47.415 Base-Backbone interact. energy: -0.066 local terms energy: -122.069758 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: 7.993 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -703.100340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.100340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.100340 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -193.687 Base-Backbone interact. energy: -0.580 local terms energy: -219.114528 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -693.696708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.696708 (E_RNA) where: Base-Base interactions energy: -475.173 where: short stacking energy: -195.197 Base-Backbone interact. energy: 1.321 local terms energy: -219.844752 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -52.967 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: 177 Temperature: 1.000000 Total energy: -693.987523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.987523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.987523 (E_RNA) where: Base-Base interactions energy: -478.541 where: short stacking energy: -208.464 Base-Backbone interact. energy: 1.206 local terms energy: -216.652502 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -56.686 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -626.813200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.813200 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -174.120 Base-Backbone interact. energy: -1.098 local terms energy: -185.227721 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -39.859 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: 177 Temperature: 1.100000 Total energy: -559.895201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895201 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -159.927 Base-Backbone interact. energy: 0.905 local terms energy: -178.412629 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -15.705 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -489.011558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011558 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.840 local terms energy: -175.248504 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -507.872944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872944 (E_RNA) where: Base-Base interactions energy: -327.818 where: short stacking energy: -145.204 Base-Backbone interact. energy: 1.365 local terms energy: -181.418998 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -436.777221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.777221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777221 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -114.401 Base-Backbone interact. energy: -1.099 local terms energy: -152.891704 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -222.947270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.947270 (E_RNA) where: Base-Base interactions energy: -81.974 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.319 local terms energy: -140.654799 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -178.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.472917 (E_RNA) where: Base-Base interactions energy: -58.970 where: short stacking energy: -50.707 Base-Backbone interact. energy: -1.970 local terms energy: -117.533663 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -701.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.474146 (E_RNA) where: Base-Base interactions energy: -481.179 where: short stacking energy: -204.488 Base-Backbone interact. energy: -1.628 local terms energy: -218.667290 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -693.265223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.265223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.265223 (E_RNA) where: Base-Base interactions energy: -484.402 where: short stacking energy: -195.330 Base-Backbone interact. energy: -1.195 local terms energy: -207.667975 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -57.162 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: 178 Temperature: 1.000000 Total energy: -690.559602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.559602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.559602 (E_RNA) where: Base-Base interactions energy: -480.480 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.743 local terms energy: -209.336810 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -595.892981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892981 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.960 local terms energy: -180.774129 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -487.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815475 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -152.391 Base-Backbone interact. energy: 1.260 local terms energy: -168.864347 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -33.502 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -533.908597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908597 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -161.380 Base-Backbone interact. energy: 1.908 local terms energy: -184.083355 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -479.162774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.162774 (E_RNA) where: Base-Base interactions energy: -317.829 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.187 local terms energy: -161.146852 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.148 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -390.064954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064954 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -120.524 Base-Backbone interact. energy: 0.026 local terms energy: -148.542403 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -210.311796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.311796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.311796 (E_RNA) where: Base-Base interactions energy: -91.290 where: short stacking energy: -73.669 Base-Backbone interact. energy: -0.223 local terms energy: -118.798300 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -191.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.273480 (E_RNA) where: Base-Base interactions energy: -75.424 where: short stacking energy: -63.187 Base-Backbone interact. energy: 1.679 local terms energy: -117.528457 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -710.520209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.520209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.520209 (E_RNA) where: Base-Base interactions energy: -498.298 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.043 local terms energy: -212.179111 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -34.689 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -693.935329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.935329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.935329 (E_RNA) where: Base-Base interactions energy: -472.846 where: short stacking energy: -210.024 Base-Backbone interact. energy: -1.060 local terms energy: -220.028911 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -700.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.237381 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -211.363 Base-Backbone interact. energy: 0.421 local terms energy: -214.749126 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -27.170 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -585.064023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064023 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.657 local terms energy: -178.037976 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -499.910203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910203 (E_RNA) where: Base-Base interactions energy: -317.498 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.219 local terms energy: -182.193060 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -529.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538717 (E_RNA) where: Base-Base interactions energy: -357.986 where: short stacking energy: -145.625 Base-Backbone interact. energy: 0.785 local terms energy: -172.338348 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -477.495323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495323 (E_RNA) where: Base-Base interactions energy: -311.472 where: short stacking energy: -133.713 Base-Backbone interact. energy: 1.224 local terms energy: -167.246929 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -386.171482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.171482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171482 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.560 local terms energy: -152.888756 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -16.811 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -203.314700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.314700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314700 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -51.212 Base-Backbone interact. energy: 0.741 local terms energy: -122.503903 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -187.097171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.097171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.097171 (E_RNA) where: Base-Base interactions energy: -65.913 where: short stacking energy: -58.256 Base-Backbone interact. energy: 1.318 local terms energy: -122.501319 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -716.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.583532 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -220.860 Base-Backbone interact. energy: -1.266 local terms energy: -213.198921 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -61.502 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -688.867253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.867253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.867253 (E_RNA) where: Base-Base interactions energy: -472.534 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.074 local terms energy: -216.259274 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -55.312 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -697.442287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.442287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.442287 (E_RNA) where: Base-Base interactions energy: -487.969 where: short stacking energy: -202.445 Base-Backbone interact. energy: -1.157 local terms energy: -208.316559 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -608.426666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426666 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -181.498 Base-Backbone interact. energy: -0.693 local terms energy: -184.663365 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -562.503842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503842 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -183.080 Base-Backbone interact. energy: -0.291 local terms energy: -192.658708 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -470.054497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.054497 (E_RNA) where: Base-Base interactions energy: -317.930 where: short stacking energy: -143.649 Base-Backbone interact. energy: -1.322 local terms energy: -150.801958 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -458.679705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.679705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679705 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -122.697 Base-Backbone interact. energy: -1.449 local terms energy: -162.827540 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -29.450 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -396.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.431880 (E_RNA) where: Base-Base interactions energy: -240.738 where: short stacking energy: -115.293 Base-Backbone interact. energy: -0.709 local terms energy: -154.984915 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -218.857454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.857454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857454 (E_RNA) where: Base-Base interactions energy: -112.513 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.276 local terms energy: -106.069078 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: 0.637 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -167.553437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.553437 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.035 local terms energy: -108.875299 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 4.286 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -710.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.778958 (E_RNA) where: Base-Base interactions energy: -493.461 where: short stacking energy: -217.420 Base-Backbone interact. energy: -1.365 local terms energy: -215.952988 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -700.212399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.212399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.212399 (E_RNA) where: Base-Base interactions energy: -486.747 where: short stacking energy: -194.499 Base-Backbone interact. energy: -1.247 local terms energy: -212.218304 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -60.710 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: 181 Temperature: 1.000000 Total energy: -673.220955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.220955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.220955 (E_RNA) where: Base-Base interactions energy: -468.877 where: short stacking energy: -196.487 Base-Backbone interact. energy: -2.525 local terms energy: -201.819420 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -603.545237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545237 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -172.265 Base-Backbone interact. energy: -1.831 local terms energy: -197.450515 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -554.366009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366009 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.313 local terms energy: -190.221454 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -504.620480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.620480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.620480 (E_RNA) where: Base-Base interactions energy: -329.217 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.489 local terms energy: -174.914680 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -497.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.160229 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -159.330 Base-Backbone interact. energy: 2.765 local terms energy: -168.372832 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -384.855273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.855273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.855273 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -110.877 Base-Backbone interact. energy: -1.935 local terms energy: -143.012407 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -236.847032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847032 (E_RNA) where: Base-Base interactions energy: -109.773 where: short stacking energy: -60.726 Base-Backbone interact. energy: 0.390 local terms energy: -127.463952 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -168.189365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.189365 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -45.625 Base-Backbone interact. energy: -0.173 local terms energy: -107.423787 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -719.657048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.657048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.657048 (E_RNA) where: Base-Base interactions energy: -483.015 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.473 local terms energy: -236.169067 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -60.956 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -691.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.160941 (E_RNA) where: Base-Base interactions energy: -473.767 where: short stacking energy: -198.535 Base-Backbone interact. energy: -0.496 local terms energy: -216.898155 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -659.259839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.259839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.259839 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -184.578 Base-Backbone interact. energy: 0.109 local terms energy: -212.315276 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -622.482306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.482306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482306 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.719 local terms energy: -198.550225 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -29.218 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -564.511172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511172 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -166.206 Base-Backbone interact. energy: 1.301 local terms energy: -198.811852 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -30.187 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -511.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912546 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -153.941 Base-Backbone interact. energy: 0.114 local terms energy: -179.836761 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -37.655 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -461.521991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.521991 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -139.870 Base-Backbone interact. energy: -1.381 local terms energy: -136.912189 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -361.107676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107676 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -94.601 Base-Backbone interact. energy: 0.852 local terms energy: -142.625766 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -227.436261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436261 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.629 local terms energy: -133.133375 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -186.343367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.343367 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.378 local terms energy: -114.753397 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -713.642826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.642826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.642826 (E_RNA) where: Base-Base interactions energy: -487.443 where: short stacking energy: -229.721 Base-Backbone interact. energy: -0.671 local terms energy: -225.528658 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -678.449603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.449603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.449603 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -199.034 Base-Backbone interact. energy: 2.294 local terms energy: -205.949470 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -28.118 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -674.023665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.023665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.023665 (E_RNA) where: Base-Base interactions energy: -475.810 where: short stacking energy: -193.975 Base-Backbone interact. energy: -1.159 local terms energy: -197.055463 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -599.018573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018573 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -178.860 Base-Backbone interact. energy: -2.167 local terms energy: -190.328402 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -576.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517170 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -178.704 Base-Backbone interact. energy: 0.438 local terms energy: -189.637828 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -491.459354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.459354 (E_RNA) where: Base-Base interactions energy: -307.995 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.023 local terms energy: -183.441687 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -38.174 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -469.769591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769591 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.347 local terms energy: -180.747403 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -328.361961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.361961 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -93.149 Base-Backbone interact. energy: 0.983 local terms energy: -125.043116 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -6.344 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -236.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.164231 (E_RNA) where: Base-Base interactions energy: -100.503 where: short stacking energy: -60.436 Base-Backbone interact. energy: -1.482 local terms energy: -134.179214 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -2.585 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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -184.272061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.272061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.272061 (E_RNA) where: Base-Base interactions energy: -72.867 where: short stacking energy: -50.894 Base-Backbone interact. energy: -0.778 local terms energy: -110.627332 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -733.964004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.964004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.964004 (E_RNA) where: Base-Base interactions energy: -504.214 where: short stacking energy: -223.521 Base-Backbone interact. energy: -1.067 local terms energy: -228.683358 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -680.336593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.336593 (E_RNA) where: Base-Base interactions energy: -466.830 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.662 local terms energy: -212.844773 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -682.162750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.162750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.162750 (E_RNA) where: Base-Base interactions energy: -469.015 where: short stacking energy: -185.073 Base-Backbone interact. energy: -1.371 local terms energy: -211.776623 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -604.024572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024572 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.670 local terms energy: -203.881550 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -596.393027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393027 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -180.647 Base-Backbone interact. energy: 0.888 local terms energy: -208.444468 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -502.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733759 (E_RNA) where: Base-Base interactions energy: -331.595 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.138 local terms energy: -171.000662 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -37.544 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -500.231099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.231099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231099 (E_RNA) where: Base-Base interactions energy: -323.056 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.844 local terms energy: -176.331782 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -302.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.775853 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -87.295 Base-Backbone interact. energy: -1.012 local terms energy: -140.716207 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -16.045 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: 184 Temperature: 1.300000 Total energy: -262.311801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.311801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311801 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -87.083 Base-Backbone interact. energy: 0.686 local terms energy: -127.746158 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -189.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.949709 (E_RNA) where: Base-Base interactions energy: -75.526 where: short stacking energy: -62.124 Base-Backbone interact. energy: 0.278 local terms energy: -114.702171 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -5.603 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -715.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.329101 (E_RNA) where: Base-Base interactions energy: -491.703 where: short stacking energy: -200.245 Base-Backbone interact. energy: -0.761 local terms energy: -222.864896 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -709.120825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.120825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.120825 (E_RNA) where: Base-Base interactions energy: -492.392 where: short stacking energy: -194.742 Base-Backbone interact. energy: -1.301 local terms energy: -215.427477 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -669.839777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.839777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.839777 (E_RNA) where: Base-Base interactions energy: -451.995 where: short stacking energy: -185.491 Base-Backbone interact. energy: -0.836 local terms energy: -217.008872 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -53.325 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.321400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321400 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -183.949 Base-Backbone interact. energy: -0.735 local terms energy: -193.396966 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.357 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353648 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -172.077 Base-Backbone interact. energy: 0.552 local terms energy: -189.424194 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -536.922246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.922246 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.195 local terms energy: -171.051642 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -502.326127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326127 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -150.229 Base-Backbone interact. energy: -1.101 local terms energy: -172.196614 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.883 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -292.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.572257 (E_RNA) where: Base-Base interactions energy: -162.840 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.364 local terms energy: -129.368577 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -266.627521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.627521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.627521 (E_RNA) where: Base-Base interactions energy: -126.814 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.539 local terms energy: -139.275146 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -4.359 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -198.224397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.224397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224397 (E_RNA) where: Base-Base interactions energy: -88.272 where: short stacking energy: -76.005 Base-Backbone interact. energy: 1.303 local terms energy: -111.255061 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -9.281 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -710.972435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.972435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.972435 (E_RNA) where: Base-Base interactions energy: -497.906 where: short stacking energy: -207.639 Base-Backbone interact. energy: 0.380 local terms energy: -213.446961 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -704.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.470783 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.393 local terms energy: -211.245209 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -667.947570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.947570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.947570 (E_RNA) where: Base-Base interactions energy: -459.703 where: short stacking energy: -196.540 Base-Backbone interact. energy: -0.218 local terms energy: -208.026426 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -603.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976054 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -175.578 Base-Backbone interact. energy: -0.299 local terms energy: -191.435870 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.570842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570842 (E_RNA) where: Base-Base interactions energy: -380.933 where: short stacking energy: -183.108 Base-Backbone interact. energy: 0.155 local terms energy: -193.792790 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.358 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -539.376327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376327 (E_RNA) where: Base-Base interactions energy: -372.855 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.547 local terms energy: -165.974114 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -508.867656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.867656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.867656 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -136.967 Base-Backbone interact. energy: -1.199 local terms energy: -186.994492 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -41.410 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -301.032177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.032177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.032177 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -85.239 Base-Backbone interact. energy: -1.398 local terms energy: -141.329770 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -17.296 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -300.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313240 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -93.292 Base-Backbone interact. energy: -1.768 local terms energy: -143.945626 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -174.673445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.673445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.673445 (E_RNA) where: Base-Base interactions energy: -62.597 where: short stacking energy: -44.476 Base-Backbone interact. energy: 2.404 local terms energy: -114.480816 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 3.244 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -714.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.964419 (E_RNA) where: Base-Base interactions energy: -493.670 where: short stacking energy: -207.401 Base-Backbone interact. energy: -0.937 local terms energy: -220.356879 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -692.482118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.482118 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -194.736 Base-Backbone interact. energy: 0.039 local terms energy: -223.404512 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -651.484162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.484162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484162 (E_RNA) where: Base-Base interactions energy: -460.631 where: short stacking energy: -185.699 Base-Backbone interact. energy: -1.064 local terms energy: -189.789554 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -614.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096074 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.167 local terms energy: -208.913081 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -563.752889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752889 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -181.569 Base-Backbone interact. energy: 0.394 local terms energy: -184.189096 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -41.707 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: 187 Temperature: 1.150000 Total energy: -483.683564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683564 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -134.549 Base-Backbone interact. energy: -1.820 local terms energy: -165.816093 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -518.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749884 (E_RNA) where: Base-Base interactions energy: -353.335 where: short stacking energy: -162.071 Base-Backbone interact. energy: -2.378 local terms energy: -163.036819 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -313.485452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485452 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -81.143 Base-Backbone interact. energy: 0.762 local terms energy: -134.579392 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -299.800911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800911 (E_RNA) where: Base-Base interactions energy: -154.571 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.727 local terms energy: -144.502568 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -184.911430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.911430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.911430 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.373 local terms energy: -107.750973 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -718.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.716986 (E_RNA) where: Base-Base interactions energy: -494.011 where: short stacking energy: -211.153 Base-Backbone interact. energy: -0.521 local terms energy: -224.184718 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -691.602869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.602869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.602869 (E_RNA) where: Base-Base interactions energy: -466.079 where: short stacking energy: -198.794 Base-Backbone interact. energy: -0.894 local terms energy: -224.629152 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -57.052 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -630.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.416022 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -190.952 Base-Backbone interact. energy: -0.232 local terms energy: -201.702026 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -627.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.439148 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -187.086 Base-Backbone interact. energy: -0.889 local terms energy: -195.903330 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -30.295 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -570.347699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347699 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -169.205 Base-Backbone interact. energy: -1.356 local terms energy: -197.498170 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -487.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.167292 (E_RNA) where: Base-Base interactions energy: -318.728 where: short stacking energy: -132.339 Base-Backbone interact. energy: -2.406 local terms energy: -166.033231 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -488.352481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.352481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.352481 (E_RNA) where: Base-Base interactions energy: -326.456 where: short stacking energy: -134.938 Base-Backbone interact. energy: 1.342 local terms energy: -163.238137 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -24.757 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -363.839329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.839329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839329 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.221 local terms energy: -151.839560 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -268.913264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.913264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.913264 (E_RNA) where: Base-Base interactions energy: -133.437 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.412 local terms energy: -135.063823 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -192.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.670357 (E_RNA) where: Base-Base interactions energy: -70.659 where: short stacking energy: -65.168 Base-Backbone interact. energy: 0.293 local terms energy: -122.303793 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -711.929017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.929017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.929017 (E_RNA) where: Base-Base interactions energy: -497.369 where: short stacking energy: -216.480 Base-Backbone interact. energy: 0.229 local terms energy: -214.789480 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -56.351 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -717.949130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.949130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.949130 (E_RNA) where: Base-Base interactions energy: -493.064 where: short stacking energy: -211.676 Base-Backbone interact. energy: -0.411 local terms energy: -224.473918 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -63.578 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -627.548953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.548953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548953 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -190.647 Base-Backbone interact. energy: -0.272 local terms energy: -196.327162 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -53.317 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -600.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186679 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -194.929 Base-Backbone interact. energy: -0.337 local terms energy: -202.976518 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -50.411 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -623.155600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.155600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.155600 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -187.031 Base-Backbone interact. energy: 0.691 local terms energy: -186.332477 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -55.333 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -451.064850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.064850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.064850 (E_RNA) where: Base-Base interactions energy: -289.104 where: short stacking energy: -123.305 Base-Backbone interact. energy: 0.031 local terms energy: -161.991892 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -453.215290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.215290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.215290 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -130.969 Base-Backbone interact. energy: -1.260 local terms energy: -157.454006 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -369.293633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293633 (E_RNA) where: Base-Base interactions energy: -224.301 where: short stacking energy: -110.397 Base-Backbone interact. energy: 1.355 local terms energy: -146.347122 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -12.410 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -272.340280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.340280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.340280 (E_RNA) where: Base-Base interactions energy: -132.417 where: short stacking energy: -73.493 Base-Backbone interact. energy: -1.041 local terms energy: -138.881714 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -197.851974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.851974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.851974 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -55.551 Base-Backbone interact. energy: 6.029 local terms energy: -137.495027 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -720.803240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.803240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.803240 (E_RNA) where: Base-Base interactions energy: -499.048 where: short stacking energy: -214.272 Base-Backbone interact. energy: -1.201 local terms energy: -220.553963 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -695.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.143970 (E_RNA) where: Base-Base interactions energy: -476.628 where: short stacking energy: -198.008 Base-Backbone interact. energy: -0.779 local terms energy: -217.736462 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -620.339029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.339029 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.204 local terms energy: -192.456496 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -595.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593800 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -169.854 Base-Backbone interact. energy: -1.822 local terms energy: -200.155093 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -615.040093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.040093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.040093 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -174.610 Base-Backbone interact. energy: -1.131 local terms energy: -176.703014 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -450.790596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.790596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.790596 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.414 local terms energy: -159.174267 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -451.663958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.663958 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -135.109 Base-Backbone interact. energy: 0.462 local terms energy: -152.141716 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -371.318209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.318209 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.691 local terms energy: -148.915002 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -13.348 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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -195.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.856915 (E_RNA) where: Base-Base interactions energy: -76.013 where: short stacking energy: -72.492 Base-Backbone interact. energy: -0.719 local terms energy: -119.124631 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -259.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.737012 (E_RNA) where: Base-Base interactions energy: -147.972 where: short stacking energy: -88.693 Base-Backbone interact. energy: 1.174 local terms energy: -112.938611 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -724.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.296849 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -203.263 Base-Backbone interact. energy: -1.516 local terms energy: -214.968611 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -61.561 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -704.823280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.823280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.823280 (E_RNA) where: Base-Base interactions energy: -490.993 where: short stacking energy: -208.155 Base-Backbone interact. energy: -0.702 local terms energy: -213.127859 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -55.379 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -630.382603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.382603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382603 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.568 local terms energy: -207.046247 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -26.581 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -623.790119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.790119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.790119 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -173.762 Base-Backbone interact. energy: -3.704 local terms energy: -189.438296 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -25.476 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -574.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957619 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -160.028 Base-Backbone interact. energy: -1.605 local terms energy: -189.563826 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -487.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.726259 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.550 local terms energy: -174.064159 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -446.920421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.920421 (E_RNA) where: Base-Base interactions energy: -280.328 where: short stacking energy: -131.656 Base-Backbone interact. energy: -2.444 local terms energy: -164.148110 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -357.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.825927 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -120.130 Base-Backbone interact. energy: 1.584 local terms energy: -139.950787 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -185.437663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.437663 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.375 local terms energy: -119.378908 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -243.566072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566072 (E_RNA) where: Base-Base interactions energy: -127.539 where: short stacking energy: -71.385 Base-Backbone interact. energy: 1.203 local terms energy: -117.229367 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -2.501 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -716.851412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.851412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.851412 (E_RNA) where: Base-Base interactions energy: -489.610 where: short stacking energy: -213.438 Base-Backbone interact. energy: -0.564 local terms energy: -226.677222 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -64.489 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -705.632477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.632477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.632477 (E_RNA) where: Base-Base interactions energy: -500.970 where: short stacking energy: -200.250 Base-Backbone interact. energy: 3.205 local terms energy: -207.867179 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -56.778 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -627.786359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.786359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.786359 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -183.320 Base-Backbone interact. energy: -0.830 local terms energy: -192.746130 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -631.666207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.666207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666207 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -192.539 Base-Backbone interact. energy: -2.054 local terms energy: -180.674771 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.229005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229005 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.226 local terms energy: -184.093896 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -55.048 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -526.858121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.858121 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.554 local terms energy: -159.913241 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -34.977 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: 192 Temperature: 1.200000 Total energy: -453.249055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.249055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.249055 (E_RNA) where: Base-Base interactions energy: -291.494 where: short stacking energy: -123.711 Base-Backbone interact. energy: -1.708 local terms energy: -160.046632 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -378.989695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989695 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -102.942 Base-Backbone interact. energy: 2.166 local terms energy: -161.801060 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -230.732376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.732376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.732376 (E_RNA) where: Base-Base interactions energy: -134.641 where: short stacking energy: -68.158 Base-Backbone interact. energy: 0.744 local terms energy: -96.834943 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: 7.800 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -182.918991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.918991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.918991 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -62.380 Base-Backbone interact. energy: -1.075 local terms energy: -114.880848 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: 5.923 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -721.211559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.211559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.211559 (E_RNA) where: Base-Base interactions energy: -496.788 where: short stacking energy: -218.454 Base-Backbone interact. energy: 0.292 local terms energy: -224.715385 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -31.301 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -693.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622161 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -203.562 Base-Backbone interact. energy: -1.662 local terms energy: -211.832421 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -60.113 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -624.830832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.830832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.830832 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -176.101 Base-Backbone interact. energy: 0.633 local terms energy: -187.059156 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -624.384028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384028 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.086 local terms energy: -188.868076 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -47.640 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -594.537356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537356 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -185.382 Base-Backbone interact. energy: -0.493 local terms energy: -210.571317 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -59.899 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -494.147637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.147637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.147637 (E_RNA) where: Base-Base interactions energy: -309.522 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.857 local terms energy: -183.769032 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -426.661540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.661540 (E_RNA) where: Base-Base interactions energy: -281.654 where: short stacking energy: -120.573 Base-Backbone interact. energy: 0.599 local terms energy: -145.606355 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -352.759087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.759087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.759087 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.083 local terms energy: -148.800216 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -10.986 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -239.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516560 (E_RNA) where: Base-Base interactions energy: -111.557 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.805 local terms energy: -127.154293 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -4.765 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -187.575086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.575086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.575086 (E_RNA) where: Base-Base interactions energy: -71.096 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.130 local terms energy: -116.348558 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: 1.644 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -710.177100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.177100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.177100 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -206.459 Base-Backbone interact. energy: -0.590 local terms energy: -224.601480 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -28.568 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -694.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497178 (E_RNA) where: Base-Base interactions energy: -482.171 where: short stacking energy: -209.021 Base-Backbone interact. energy: -0.693 local terms energy: -211.633210 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -62.952 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -643.426667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.426667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.426667 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -186.240 Base-Backbone interact. energy: 0.252 local terms energy: -205.520373 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -630.227339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.227339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.227339 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -184.598 Base-Backbone interact. energy: -1.447 local terms energy: -201.183630 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -594.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325327 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.481 local terms energy: -193.735469 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -51.098 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -496.835853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.835853 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.139 local terms energy: -180.758097 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -421.881354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.881354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881354 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -128.722 Base-Backbone interact. energy: -1.160 local terms energy: -163.859262 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -24.284 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -331.012074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.012074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.012074 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.612 local terms energy: -126.593816 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -23.923 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -206.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.243379 (E_RNA) where: Base-Base interactions energy: -64.618 where: short stacking energy: -64.165 Base-Backbone interact. energy: -1.340 local terms energy: -140.285236 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -4.566 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -177.737455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.737455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.737455 (E_RNA) where: Base-Base interactions energy: -62.154 where: short stacking energy: -54.950 Base-Backbone interact. energy: -1.386 local terms energy: -114.197450 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 2.481 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -706.264455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264455 (E_RNA) where: Base-Base interactions energy: -490.280 where: short stacking energy: -195.079 Base-Backbone interact. energy: -2.242 local terms energy: -213.742607 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.503 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -655.844963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.844963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844963 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -192.405 Base-Backbone interact. energy: -0.111 local terms energy: -208.379405 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -675.776169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.776169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.776169 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -197.606 Base-Backbone interact. energy: 0.967 local terms energy: -217.134784 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -34.025 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -618.514936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.514936 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -198.795 Base-Backbone interact. energy: -0.706 local terms energy: -193.427684 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -54.510 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -583.156128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156128 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -161.148 Base-Backbone interact. energy: 0.039 local terms energy: -182.523022 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -461.254812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.254812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254812 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -131.045 Base-Backbone interact. energy: 2.006 local terms energy: -180.403125 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -431.097717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.097717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.097717 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.099 local terms energy: -163.840232 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -28.556 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -342.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.514853 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.411 local terms energy: -144.784151 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -202.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014334 (E_RNA) where: Base-Base interactions energy: -78.997 where: short stacking energy: -69.726 Base-Backbone interact. energy: 0.676 local terms energy: -123.693530 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -184.733668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.733668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.733668 (E_RNA) where: Base-Base interactions energy: -84.630 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.143 local terms energy: -99.960731 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -734.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.676361 (E_RNA) where: Base-Base interactions energy: -512.267 where: short stacking energy: -211.188 Base-Backbone interact. energy: -1.334 local terms energy: -221.074896 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -667.783235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.783235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.783235 (E_RNA) where: Base-Base interactions energy: -457.870 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.386 local terms energy: -209.527719 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -665.768625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.768625 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -194.641 Base-Backbone interact. energy: -0.708 local terms energy: -212.638776 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -32.742 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -617.166775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.166775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166775 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -189.464 Base-Backbone interact. energy: -0.633 local terms energy: -192.141104 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.893287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.893287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893287 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.674 local terms energy: -194.823488 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -436.743001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.743001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.743001 (E_RNA) where: Base-Base interactions energy: -282.891 where: short stacking energy: -132.329 Base-Backbone interact. energy: 2.303 local terms energy: -156.155655 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -418.469945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.469945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.469945 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -113.800 Base-Backbone interact. energy: -0.538 local terms energy: -161.934377 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -380.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173858 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.288 local terms energy: -152.887102 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -188.326420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.326420 (E_RNA) where: Base-Base interactions energy: -72.074 where: short stacking energy: -60.003 Base-Backbone interact. energy: 0.610 local terms energy: -116.862827 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -182.658726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.658726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.658726 (E_RNA) where: Base-Base interactions energy: -72.490 where: short stacking energy: -57.672 Base-Backbone interact. energy: -1.047 local terms energy: -109.121355 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: 1.947 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -726.173881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.173881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.173881 (E_RNA) where: Base-Base interactions energy: -501.201 where: short stacking energy: -213.713 Base-Backbone interact. energy: -1.970 local terms energy: -223.003246 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -36.162 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -691.762236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.762236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.762236 (E_RNA) where: Base-Base interactions energy: -471.798 where: short stacking energy: -197.832 Base-Backbone interact. energy: -2.120 local terms energy: -217.843999 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -648.908151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.908151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.908151 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -198.601 Base-Backbone interact. energy: 1.102 local terms energy: -198.715766 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -601.518705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518705 (E_RNA) where: Base-Base interactions energy: -400.776 where: short stacking energy: -175.122 Base-Backbone interact. energy: 1.644 local terms energy: -202.387525 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -604.477989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477989 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.775 local terms energy: -208.188326 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.016 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -448.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.786674 (E_RNA) where: Base-Base interactions energy: -279.074 where: short stacking energy: -128.720 Base-Backbone interact. energy: -1.264 local terms energy: -168.448377 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -428.547318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.547318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547318 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.362 local terms energy: -155.254124 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -374.776713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.776713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.776713 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.760 local terms energy: -160.453133 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -18.151 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -229.388766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.388766 (E_RNA) where: Base-Base interactions energy: -104.513 where: short stacking energy: -56.542 Base-Backbone interact. energy: -0.286 local terms energy: -124.589464 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -171.459519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.459519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.459519 (E_RNA) where: Base-Base interactions energy: -79.634 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.280 local terms energy: -91.545663 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -727.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.900403 (E_RNA) where: Base-Base interactions energy: -509.758 where: short stacking energy: -209.346 Base-Backbone interact. energy: -0.652 local terms energy: -217.490300 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -677.187845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.187845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187845 (E_RNA) where: Base-Base interactions energy: -463.793 where: short stacking energy: -185.552 Base-Backbone interact. energy: -1.901 local terms energy: -211.493972 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -647.985214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.985214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.985214 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -190.879 Base-Backbone interact. energy: -3.602 local terms energy: -190.277469 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -609.241956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241956 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -195.235 Base-Backbone interact. energy: 0.012 local terms energy: -189.293739 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -597.737051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737051 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.111 local terms energy: -205.995247 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -452.739540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.739540 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -134.099 Base-Backbone interact. energy: -2.381 local terms energy: -160.886785 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -25.985 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -427.447652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.447652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.447652 (E_RNA) where: Base-Base interactions energy: -260.928 where: short stacking energy: -126.905 Base-Backbone interact. energy: -1.144 local terms energy: -165.374831 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -25.894 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: 198 Temperature: 1.250000 Total energy: -362.468808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.468808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468808 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -103.710 Base-Backbone interact. energy: -1.039 local terms energy: -141.110170 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -235.083378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.083378 (E_RNA) where: Base-Base interactions energy: -116.252 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.463 local terms energy: -119.293460 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -9.228 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -194.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.059567 (E_RNA) where: Base-Base interactions energy: -82.016 where: short stacking energy: -65.838 Base-Backbone interact. energy: 2.187 local terms energy: -114.229989 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -719.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.952427 (E_RNA) where: Base-Base interactions energy: -503.379 where: short stacking energy: -195.376 Base-Backbone interact. energy: 1.343 local terms energy: -217.916290 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -664.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.280940 (E_RNA) where: Base-Base interactions energy: -460.989 where: short stacking energy: -192.436 Base-Backbone interact. energy: 3.653 local terms energy: -206.945103 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -659.433629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.433629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.433629 (E_RNA) where: Base-Base interactions energy: -459.538 where: short stacking energy: -180.091 Base-Backbone interact. energy: -1.851 local terms energy: -198.044842 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -619.971041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.971041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.971041 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -183.931 Base-Backbone interact. energy: -0.024 local terms energy: -213.433293 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -32.255 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -599.940681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940681 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.341 local terms energy: -205.393631 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -30.098 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -433.089050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.089050 (E_RNA) where: Base-Base interactions energy: -258.724 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.711 local terms energy: -173.653709 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -21.240 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -405.097232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.097232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097232 (E_RNA) where: Base-Base interactions energy: -232.372 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.336 local terms energy: -172.389217 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -32.517 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -354.095388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095388 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.322 local terms energy: -152.848829 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -10.488 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: 199 Temperature: 1.300000 Total energy: -241.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.089456 (E_RNA) where: Base-Base interactions energy: -125.750 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.887 local terms energy: -114.452623 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 2.623 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -181.048905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.048905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.048905 (E_RNA) where: Base-Base interactions energy: -63.951 where: short stacking energy: -62.781 Base-Backbone interact. energy: 1.188 local terms energy: -118.285794 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -710.067135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.067135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.067135 (E_RNA) where: Base-Base interactions energy: -496.550 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.876 local terms energy: -212.640904 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -32.147 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -658.860745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.860745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.860745 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -188.636 Base-Backbone interact. energy: 0.930 local terms energy: -203.370393 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.582 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -692.841475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.841475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.841475 (E_RNA) where: Base-Base interactions energy: -491.503 where: short stacking energy: -219.566 Base-Backbone interact. energy: -1.862 local terms energy: -199.476359 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -597.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531629 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -177.676 Base-Backbone interact. energy: -1.495 local terms energy: -196.972937 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -579.350555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350555 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.230 local terms energy: -200.490276 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -54.195 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: 200 Temperature: 1.150000 Total energy: -440.652958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.652958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.652958 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.349 local terms energy: -166.353417 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -391.496542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.496542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.496542 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -122.187 Base-Backbone interact. energy: -1.405 local terms energy: -169.961365 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -28.169 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -362.423657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.423657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.423657 (E_RNA) where: Base-Base interactions energy: -238.395 where: short stacking energy: -115.872 Base-Backbone interact. energy: -1.167 local terms energy: -122.862421 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -16.440 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -237.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449142 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -61.069 Base-Backbone interact. energy: 7.914 local terms energy: -129.307989 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -181.299103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.299103 (E_RNA) where: Base-Base interactions energy: -68.591 where: short stacking energy: -34.786 Base-Backbone interact. energy: 0.473 local terms energy: -113.180639 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: 11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -709.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.233425 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -205.991 Base-Backbone interact. energy: -0.620 local terms energy: -214.954306 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -52.410 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -706.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.181738 (E_RNA) where: Base-Base interactions energy: -497.270 where: short stacking energy: -209.102 Base-Backbone interact. energy: -0.343 local terms energy: -208.569011 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -54.898 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -642.632378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.632378 (E_RNA) where: Base-Base interactions energy: -446.118 where: short stacking energy: -202.495 Base-Backbone interact. energy: -0.213 local terms energy: -196.302081 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -609.394950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394950 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -202.610 Base-Backbone interact. energy: 0.024 local terms energy: -204.216642 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -61.208 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -565.471430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471430 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -167.612 Base-Backbone interact. energy: -1.672 local terms energy: -193.552641 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -410.400744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.400744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.400744 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.571 local terms energy: -150.336702 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -415.267089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.267089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.267089 (E_RNA) where: Base-Base interactions energy: -241.902 where: short stacking energy: -121.837 Base-Backbone interact. energy: -1.063 local terms energy: -172.302696 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -382.546804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546804 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.394 local terms energy: -149.008080 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -27.729 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -200.229726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.229726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.229726 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -69.744 Base-Backbone interact. energy: 1.930 local terms energy: -132.415961 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -207.654452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654452 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -61.496 Base-Backbone interact. energy: 6.369 local terms energy: -125.609438 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -702.034063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.034063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.034063 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.901 local terms energy: -202.734649 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -690.727385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.727385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.727385 (E_RNA) where: Base-Base interactions energy: -468.837 where: short stacking energy: -195.304 Base-Backbone interact. energy: -1.141 local terms energy: -220.750069 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -60.649 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -641.760841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.760841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.760841 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -188.423 Base-Backbone interact. energy: -0.394 local terms energy: -198.751614 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -43.794 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: 202 Temperature: 1.050000 Total energy: -618.770664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.770664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.770664 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -199.885 Base-Backbone interact. energy: -0.468 local terms energy: -197.823144 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -568.759742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759742 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.453 local terms energy: -198.634282 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -28.573 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -420.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.658681 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.280 local terms energy: -152.510061 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -415.144123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.144123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.144123 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -132.065 Base-Backbone interact. energy: 0.338 local terms energy: -174.560770 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -368.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.119331 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -112.107 Base-Backbone interact. energy: 0.778 local terms energy: -152.966903 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -194.655767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.655767 (E_RNA) where: Base-Base interactions energy: -73.474 where: short stacking energy: -63.720 Base-Backbone interact. energy: -1.422 local terms energy: -119.760049 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -205.628439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.628439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.628439 (E_RNA) where: Base-Base interactions energy: -82.254 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.843 local terms energy: -122.531890 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -715.800067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.800067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.800067 (E_RNA) where: Base-Base interactions energy: -493.328 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.595 local terms energy: -221.877640 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -686.211578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.211578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.211578 (E_RNA) where: Base-Base interactions energy: -476.183 where: short stacking energy: -206.463 Base-Backbone interact. energy: 0.416 local terms energy: -210.445462 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -642.676356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.676356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.676356 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -185.386 Base-Backbone interact. energy: -0.224 local terms energy: -200.779989 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -613.120148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.120148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.120148 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -186.031 Base-Backbone interact. energy: -0.166 local terms energy: -209.545468 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -52.357 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -545.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855539 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.368 local terms energy: -180.190116 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -44.807 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -406.245593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245593 (E_RNA) where: Base-Base interactions energy: -228.981 where: short stacking energy: -125.574 Base-Backbone interact. energy: -1.277 local terms energy: -175.986908 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -34.323 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: 203 Temperature: 1.200000 Total energy: -392.843877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.843877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.843877 (E_RNA) where: Base-Base interactions energy: -232.623 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.985 local terms energy: -159.235804 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -20.686 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -358.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474278 (E_RNA) where: Base-Base interactions energy: -203.997 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.817 local terms energy: -153.660351 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -210.025647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.025647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.025647 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -79.375 Base-Backbone interact. energy: 1.315 local terms energy: -128.203913 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -9.567 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: 203 Temperature: 1.350000 Total energy: -184.953464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.953464 (E_RNA) where: Base-Base interactions energy: -67.853 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.169 local terms energy: -116.931509 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: 0.793 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -703.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.244573 (E_RNA) where: Base-Base interactions energy: -488.947 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.311 local terms energy: -213.986898 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -705.825716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.825716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.825716 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.137 local terms energy: -218.033194 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -635.426829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.426829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.426829 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -203.885 Base-Backbone interact. energy: -1.643 local terms energy: -206.859912 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -56.192 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -652.922476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.922476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.922476 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -184.284 Base-Backbone interact. energy: -0.258 local terms energy: -211.726181 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -559.406091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406091 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -179.038 Base-Backbone interact. energy: -0.449 local terms energy: -188.305806 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -394.880789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880789 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.652 local terms energy: -144.964052 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -23.374 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -407.146797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.146797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.146797 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -106.620 Base-Backbone interact. energy: -1.910 local terms energy: -157.955040 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -342.565037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.565037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565037 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.370 local terms energy: -139.700119 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -203.698448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.698448 (E_RNA) where: Base-Base interactions energy: -80.185 where: short stacking energy: -72.209 Base-Backbone interact. energy: 1.386 local terms energy: -124.898856 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -10.411 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -189.666822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.666822 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -49.117 Base-Backbone interact. energy: 1.267 local terms energy: -122.279531 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: 9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -710.844357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.844357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.844357 (E_RNA) where: Base-Base interactions energy: -490.571 where: short stacking energy: -211.856 Base-Backbone interact. energy: -0.900 local terms energy: -219.373616 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -650.382773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.382773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.382773 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -211.705 Base-Backbone interact. energy: -0.366 local terms energy: -206.331015 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -685.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.783878 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -214.096 Base-Backbone interact. energy: -1.334 local terms energy: -212.050661 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -618.253274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253274 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.538 local terms energy: -205.103531 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -540.600465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.600465 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.379 local terms energy: -191.075844 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -420.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.322234 (E_RNA) where: Base-Base interactions energy: -264.196 where: short stacking energy: -137.930 Base-Backbone interact. energy: -1.519 local terms energy: -154.607987 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -23.992 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -366.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743667 (E_RNA) where: Base-Base interactions energy: -229.293 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.661 local terms energy: -136.789155 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -350.331925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.331925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331925 (E_RNA) where: Base-Base interactions energy: -196.628 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.720 local terms energy: -152.984042 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -180.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.617663 (E_RNA) where: Base-Base interactions energy: -69.807 where: short stacking energy: -58.254 Base-Backbone interact. energy: 1.315 local terms energy: -112.125286 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -178.551362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.551362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.551362 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -52.532 Base-Backbone interact. energy: 0.504 local terms energy: -124.172563 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: 6.249 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -706.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.562987 (E_RNA) where: Base-Base interactions energy: -483.968 where: short stacking energy: -208.332 Base-Backbone interact. energy: -0.911 local terms energy: -221.684092 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -646.486507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.486507 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -198.880 Base-Backbone interact. energy: -0.103 local terms energy: -223.139089 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -646.808698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.808698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.808698 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.809 local terms energy: -201.075107 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -671.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.886421 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -207.269 Base-Backbone interact. energy: -0.590 local terms energy: -193.189106 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -567.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788829 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -155.940 Base-Backbone interact. energy: -1.266 local terms energy: -185.010194 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -37.458 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -421.331301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.331301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.331301 (E_RNA) where: Base-Base interactions energy: -261.041 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.759 local terms energy: -159.531300 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -403.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.858454 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -130.519 Base-Backbone interact. energy: 0.286 local terms energy: -163.289757 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -358.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.674076 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -100.136 Base-Backbone interact. energy: 2.393 local terms energy: -165.792405 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -204.006901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.006901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.006901 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -60.167 Base-Backbone interact. energy: 0.837 local terms energy: -123.657007 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -180.263709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.263709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.263709 (E_RNA) where: Base-Base interactions energy: -52.393 where: short stacking energy: -48.017 Base-Backbone interact. energy: -0.185 local terms energy: -127.685674 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -703.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.958379 (E_RNA) where: Base-Base interactions energy: -490.618 where: short stacking energy: -195.750 Base-Backbone interact. energy: 0.568 local terms energy: -213.907721 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -679.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.243068 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -211.473 Base-Backbone interact. energy: -1.158 local terms energy: -215.840524 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -62.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -639.929697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.929697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.929697 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.305 local terms energy: -213.055791 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -52.487 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -661.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.226721 (E_RNA) where: Base-Base interactions energy: -464.608 where: short stacking energy: -192.666 Base-Backbone interact. energy: 0.904 local terms energy: -197.523302 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -55.349 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -571.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964128 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.561 local terms energy: -189.522242 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.106 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -440.239476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.239476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.239476 (E_RNA) where: Base-Base interactions energy: -263.914 where: short stacking energy: -138.195 Base-Backbone interact. energy: 0.732 local terms energy: -177.056983 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -408.622169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622169 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -121.315 Base-Backbone interact. energy: -1.309 local terms energy: -160.601864 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -27.014 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -349.274173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.274173 (E_RNA) where: Base-Base interactions energy: -206.476 where: short stacking energy: -86.188 Base-Backbone interact. energy: -1.162 local terms energy: -141.636673 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -228.267475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.267475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.267475 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -65.325 Base-Backbone interact. energy: 1.500 local terms energy: -123.659453 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -185.192437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.192437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.192437 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -54.616 Base-Backbone interact. energy: -1.127 local terms energy: -120.873424 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -717.986938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.986938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.986938 (E_RNA) where: Base-Base interactions energy: -492.277 where: short stacking energy: -216.965 Base-Backbone interact. energy: 3.127 local terms energy: -228.837346 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -663.864163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.864163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.864163 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -204.623 Base-Backbone interact. energy: 0.791 local terms energy: -212.938394 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -696.732673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.732673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.732673 (E_RNA) where: Base-Base interactions energy: -480.125 where: short stacking energy: -205.030 Base-Backbone interact. energy: -1.442 local terms energy: -215.165608 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -643.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.592362 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.283 local terms energy: -203.106133 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -56.238 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -452.082926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.082926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.082926 (E_RNA) where: Base-Base interactions energy: -281.145 where: short stacking energy: -143.183 Base-Backbone interact. energy: -1.065 local terms energy: -169.872366 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -540.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586522 (E_RNA) where: Base-Base interactions energy: -351.838 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.530 local terms energy: -188.218248 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -428.142023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.142023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.142023 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.895 local terms energy: -160.378406 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -377.642790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.642790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.642790 (E_RNA) where: Base-Base interactions energy: -233.485 where: short stacking energy: -124.866 Base-Backbone interact. energy: -1.050 local terms energy: -143.107757 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -212.323398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.323398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.323398 (E_RNA) where: Base-Base interactions energy: -83.910 where: short stacking energy: -71.894 Base-Backbone interact. energy: 1.035 local terms energy: -129.448122 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -183.430211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.430211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430211 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.741 local terms energy: -112.101446 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -2.384 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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -725.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.935508 (E_RNA) where: Base-Base interactions energy: -496.173 where: short stacking energy: -219.032 Base-Backbone interact. energy: -0.874 local terms energy: -228.889248 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -35.617 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -700.820853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.820853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.820853 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.961 local terms energy: -223.688824 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -34.532 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -645.087931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.087931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.087931 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -184.594 Base-Backbone interact. energy: 0.096 local terms energy: -197.640015 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -621.040639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.040639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.040639 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -184.716 Base-Backbone interact. energy: -1.066 local terms energy: -189.204560 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -46.324 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -442.611665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.611665 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -131.269 Base-Backbone interact. energy: -1.033 local terms energy: -174.585412 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.870 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -541.145656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145656 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.498 local terms energy: -186.818663 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -417.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.953825 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -128.427 Base-Backbone interact. energy: 0.752 local terms energy: -160.860329 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -27.247 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -388.401637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.401637 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.759 local terms energy: -146.224708 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.669 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -220.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.117522 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.826 local terms energy: -141.072644 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -186.795922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.795922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.795922 (E_RNA) where: Base-Base interactions energy: -70.338 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.893 local terms energy: -115.564219 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -4.871 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -722.582292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.582292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.582292 (E_RNA) where: Base-Base interactions energy: -498.528 where: short stacking energy: -223.777 Base-Backbone interact. energy: -2.133 local terms energy: -221.921483 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -679.620384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.620384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.620384 (E_RNA) where: Base-Base interactions energy: -478.291 where: short stacking energy: -203.379 Base-Backbone interact. energy: -0.602 local terms energy: -200.727103 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -48.600 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -639.486016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.486016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486016 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.831 local terms energy: -184.431695 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -607.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156720 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.316 local terms energy: -202.962363 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -57.931 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -572.216633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216633 (E_RNA) where: Base-Base interactions energy: -376.959 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.929 local terms energy: -194.328691 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -429.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.870087 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.240 local terms energy: -164.365478 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -410.212574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.212574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.212574 (E_RNA) where: Base-Base interactions energy: -250.339 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.777 local terms energy: -159.096513 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -403.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.793820 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -116.449 Base-Backbone interact. energy: 2.378 local terms energy: -158.451755 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -188.950735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.950735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.950735 (E_RNA) where: Base-Base interactions energy: -69.109 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.723 local terms energy: -119.119086 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -214.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.738584 (E_RNA) where: Base-Base interactions energy: -104.608 where: short stacking energy: -58.155 Base-Backbone interact. energy: 0.952 local terms energy: -111.082852 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: 0.340 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -718.594502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.594502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.594502 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -214.785 Base-Backbone interact. energy: -1.131 local terms energy: -231.520803 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -695.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.552112 (E_RNA) where: Base-Base interactions energy: -480.897 where: short stacking energy: -192.297 Base-Backbone interact. energy: -1.139 local terms energy: -213.515806 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -653.502190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.502190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.502190 (E_RNA) where: Base-Base interactions energy: -456.306 where: short stacking energy: -173.113 Base-Backbone interact. energy: -1.747 local terms energy: -195.448572 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -51.817 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -575.521605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521605 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.594 local terms energy: -192.730148 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -47.105 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -596.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441516 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -165.132 Base-Backbone interact. energy: 0.944 local terms energy: -194.340781 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -423.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.598513 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.171 local terms energy: -163.988444 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -386.868413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868413 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -108.875 Base-Backbone interact. energy: 4.737 local terms energy: -172.091134 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -392.998136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998136 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.918 local terms energy: -154.161361 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -213.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.656745 (E_RNA) where: Base-Base interactions energy: -72.974 where: short stacking energy: -47.859 Base-Backbone interact. energy: 1.248 local terms energy: -141.931665 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -236.726612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726612 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -74.210 Base-Backbone interact. energy: -1.466 local terms energy: -134.273035 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -711.446441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.446441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.446441 (E_RNA) where: Base-Base interactions energy: -487.209 where: short stacking energy: -223.026 Base-Backbone interact. energy: -0.518 local terms energy: -223.718848 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -62.243 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -699.129848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.129848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.129848 (E_RNA) where: Base-Base interactions energy: -482.200 where: short stacking energy: -209.075 Base-Backbone interact. energy: -0.566 local terms energy: -216.363806 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -56.298 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: 212 Temperature: 1.000000 Total energy: -663.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.849895 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -189.860 Base-Backbone interact. energy: -0.761 local terms energy: -189.481345 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -628.987963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.987963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.987963 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -201.810 Base-Backbone interact. energy: -1.242 local terms energy: -207.869214 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -596.923833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923833 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.037 local terms energy: -177.847211 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -434.446270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.446270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446270 (E_RNA) where: Base-Base interactions energy: -271.465 where: short stacking energy: -125.427 Base-Backbone interact. energy: -0.965 local terms energy: -162.016170 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -394.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145534 (E_RNA) where: Base-Base interactions energy: -231.064 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.549 local terms energy: -162.532292 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -377.311105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.311105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.311105 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.599 local terms energy: -155.283931 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -256.744846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.744846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.744846 (E_RNA) where: Base-Base interactions energy: -123.677 where: short stacking energy: -70.481 Base-Backbone interact. energy: 0.482 local terms energy: -133.549463 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -178.034860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034860 (E_RNA) where: Base-Base interactions energy: -67.223 where: short stacking energy: -66.837 Base-Backbone interact. energy: -2.067 local terms energy: -108.744211 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -704.638143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.638143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.638143 (E_RNA) where: Base-Base interactions energy: -484.017 where: short stacking energy: -199.479 Base-Backbone interact. energy: -0.899 local terms energy: -219.722555 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -696.575622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.575622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.575622 (E_RNA) where: Base-Base interactions energy: -486.609 where: short stacking energy: -198.510 Base-Backbone interact. energy: -1.373 local terms energy: -208.593924 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -665.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.762045 (E_RNA) where: Base-Base interactions energy: -471.329 where: short stacking energy: -191.008 Base-Backbone interact. energy: -0.683 local terms energy: -193.749969 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -624.282079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.282079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282079 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.089 local terms energy: -213.157955 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -56.967 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -572.402140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402140 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.655 local terms energy: -185.201288 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -429.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.620986 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -108.856 Base-Backbone interact. energy: -2.320 local terms energy: -164.264897 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -424.730015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.730015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.730015 (E_RNA) where: Base-Base interactions energy: -262.742 where: short stacking energy: -122.998 Base-Backbone interact. energy: 0.363 local terms energy: -162.350422 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -393.470374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.470374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.470374 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.897 local terms energy: -151.334572 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -284.191904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.191904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191904 (E_RNA) where: Base-Base interactions energy: -128.706 where: short stacking energy: -74.001 Base-Backbone interact. energy: -1.595 local terms energy: -153.891084 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -173.831771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.831771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.831771 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -61.002 Base-Backbone interact. energy: 0.229 local terms energy: -100.996501 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: 1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -714.577446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.577446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.577446 (E_RNA) where: Base-Base interactions energy: -490.369 where: short stacking energy: -211.670 Base-Backbone interact. energy: -0.538 local terms energy: -223.670507 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -707.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.785593 (E_RNA) where: Base-Base interactions energy: -500.511 where: short stacking energy: -211.712 Base-Backbone interact. energy: -1.336 local terms energy: -205.938584 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -57.207 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -665.397341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.397341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.397341 (E_RNA) where: Base-Base interactions energy: -452.758 where: short stacking energy: -184.027 Base-Backbone interact. energy: -1.388 local terms energy: -211.250887 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -616.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001751 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -196.068 Base-Backbone interact. energy: -0.750 local terms energy: -206.654641 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -543.239193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239193 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -162.129 Base-Backbone interact. energy: -1.041 local terms energy: -183.717640 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -468.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405641 (E_RNA) where: Base-Base interactions energy: -306.818 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.923 local terms energy: -160.664314 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.651 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: 214 Temperature: 1.200000 Total energy: -435.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610120 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.445 local terms energy: -167.235522 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -364.726542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.726542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.726542 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -111.563 Base-Backbone interact. energy: -1.432 local terms energy: -147.539116 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -307.484591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484591 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.679 local terms energy: -132.950899 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -210.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.690454 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -61.451 Base-Backbone interact. energy: 0.676 local terms energy: -138.508181 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -7.069 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -705.412642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.412642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.412642 (E_RNA) where: Base-Base interactions energy: -487.002 where: short stacking energy: -211.567 Base-Backbone interact. energy: -1.885 local terms energy: -216.525440 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -692.305877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.305877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.305877 (E_RNA) where: Base-Base interactions energy: -472.925 where: short stacking energy: -195.953 Base-Backbone interact. energy: -1.191 local terms energy: -218.189739 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -662.400755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.400755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.400755 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -190.095 Base-Backbone interact. energy: -1.464 local terms energy: -206.293501 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -603.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071155 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -185.384 Base-Backbone interact. energy: -0.764 local terms energy: -201.593540 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -56.458 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: 215 Temperature: 1.100000 Total energy: -564.218538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218538 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -160.148 Base-Backbone interact. energy: -1.093 local terms energy: -172.658462 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -482.845859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845859 (E_RNA) where: Base-Base interactions energy: -307.314 where: short stacking energy: -140.948 Base-Backbone interact. energy: -1.419 local terms energy: -174.113050 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -421.631996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.631996 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -112.751 Base-Backbone interact. energy: -1.207 local terms energy: -169.138664 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -391.862571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.862571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.862571 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.591 local terms energy: -138.465605 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -22.416 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -312.222589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.222589 (E_RNA) where: Base-Base interactions energy: -174.088 where: short stacking energy: -110.889 Base-Backbone interact. energy: 0.224 local terms energy: -138.358644 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -268.449549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.449549 (E_RNA) where: Base-Base interactions energy: -134.386 where: short stacking energy: -71.905 Base-Backbone interact. energy: 0.330 local terms energy: -134.393438 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -713.519106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.519106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.519106 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -211.477 Base-Backbone interact. energy: -0.561 local terms energy: -213.589271 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -707.373817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.373817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.373817 (E_RNA) where: Base-Base interactions energy: -481.114 where: short stacking energy: -200.928 Base-Backbone interact. energy: 1.476 local terms energy: -227.736177 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -55.143 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -660.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.723945 (E_RNA) where: Base-Base interactions energy: -443.434 where: short stacking energy: -177.291 Base-Backbone interact. energy: -1.229 local terms energy: -216.061361 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -57.762 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -596.520306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520306 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -179.944 Base-Backbone interact. energy: -1.081 local terms energy: -200.597585 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.205 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -574.274318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274318 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.476 local terms energy: -185.898969 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -488.289688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289688 (E_RNA) where: Base-Base interactions energy: -316.192 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.295 local terms energy: -171.802724 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -27.244 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -378.275635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275635 (E_RNA) where: Base-Base interactions energy: -230.341 where: short stacking energy: -107.410 Base-Backbone interact. energy: 3.390 local terms energy: -151.324610 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -380.937203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.937203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.937203 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -119.982 Base-Backbone interact. energy: 0.107 local terms energy: -141.683819 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -279.306500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.306500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.306500 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -92.477 Base-Backbone interact. energy: 4.495 local terms energy: -131.281765 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -11.900 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -266.527324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.527324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.527324 (E_RNA) where: Base-Base interactions energy: -132.104 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.069 local terms energy: -134.354476 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -708.213578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.213578 (E_RNA) where: Base-Base interactions energy: -491.832 where: short stacking energy: -188.782 Base-Backbone interact. energy: -1.581 local terms energy: -214.800683 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -51.254 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -694.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.771684 (E_RNA) where: Base-Base interactions energy: -475.109 where: short stacking energy: -211.302 Base-Backbone interact. energy: -1.606 local terms energy: -218.057240 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -670.792147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.792147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.792147 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -199.517 Base-Backbone interact. energy: -0.318 local terms energy: -201.458206 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -607.610852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.610852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610852 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -190.041 Base-Backbone interact. energy: -0.772 local terms energy: -193.155938 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -556.013360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013360 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -172.405 Base-Backbone interact. energy: -1.627 local terms energy: -179.324095 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -19.982 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -498.517682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517682 (E_RNA) where: Base-Base interactions energy: -331.640 where: short stacking energy: -146.744 Base-Backbone interact. energy: 1.284 local terms energy: -168.161725 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -387.710422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.710422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.710422 (E_RNA) where: Base-Base interactions energy: -224.839 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.779 local terms energy: -162.092468 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -374.245914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.245914 (E_RNA) where: Base-Base interactions energy: -231.574 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.333 local terms energy: -142.338043 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -278.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.306646 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.570 local terms energy: -136.459273 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -248.714933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.714933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.714933 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -66.827 Base-Backbone interact. energy: 1.973 local terms energy: -125.049846 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -4.544 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -721.880677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.880677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.880677 (E_RNA) where: Base-Base interactions energy: -490.558 where: short stacking energy: -206.589 Base-Backbone interact. energy: -2.748 local terms energy: -228.574481 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -711.530157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.530157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.530157 (E_RNA) where: Base-Base interactions energy: -500.611 where: short stacking energy: -217.386 Base-Backbone interact. energy: 0.853 local terms energy: -211.772042 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -671.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.210683 (E_RNA) where: Base-Base interactions energy: -467.792 where: short stacking energy: -178.602 Base-Backbone interact. energy: -0.206 local terms energy: -203.212379 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -50.216 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: 218 Temperature: 1.050000 Total energy: -597.763933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763933 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -173.233 Base-Backbone interact. energy: 0.161 local terms energy: -197.411363 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -25.634 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -592.621249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621249 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -176.698 Base-Backbone interact. energy: -0.343 local terms energy: -199.080626 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -46.746 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -520.451660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451660 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.855 local terms energy: -174.809093 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -407.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.565671 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.886 local terms energy: -160.940370 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -366.570755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.570755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.570755 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.387 local terms energy: -149.035373 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -297.460711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.460711 (E_RNA) where: Base-Base interactions energy: -157.555 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.976 local terms energy: -138.929692 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -294.732055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.732055 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -81.694 Base-Backbone interact. energy: 0.527 local terms energy: -130.048331 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -12.340 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: 219 Temperature: 0.900000 Total energy: -715.133366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.133366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.133366 (E_RNA) where: Base-Base interactions energy: -493.204 where: short stacking energy: -217.862 Base-Backbone interact. energy: -0.842 local terms energy: -221.086561 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -697.235854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.235854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.235854 (E_RNA) where: Base-Base interactions energy: -478.151 where: short stacking energy: -200.562 Base-Backbone interact. energy: -0.311 local terms energy: -218.774682 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -56.599 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -690.304543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.304543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.304543 (E_RNA) where: Base-Base interactions energy: -488.445 where: short stacking energy: -185.749 Base-Backbone interact. energy: -0.214 local terms energy: -201.645046 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -609.523326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523326 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.705 local terms energy: -216.734997 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -620.935135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.935135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.935135 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -187.543 Base-Backbone interact. energy: 1.569 local terms energy: -202.057792 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.504 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.084110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084110 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -154.093 Base-Backbone interact. energy: 1.193 local terms energy: -162.422438 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -394.148647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.148647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.148647 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -124.776 Base-Backbone interact. energy: -1.151 local terms energy: -149.109594 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -22.711 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -373.117600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.117600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.117600 (E_RNA) where: Base-Base interactions energy: -237.431 where: short stacking energy: -115.664 Base-Backbone interact. energy: -0.212 local terms energy: -135.474578 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -276.311622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.311622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.311622 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -78.135 Base-Backbone interact. energy: -0.236 local terms energy: -130.339458 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -181.496360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.496360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.496360 (E_RNA) where: Base-Base interactions energy: -71.012 where: short stacking energy: -60.299 Base-Backbone interact. energy: 0.317 local terms energy: -110.800917 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: 4.626 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -709.670266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.670266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.670266 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -202.346 Base-Backbone interact. energy: 0.068 local terms energy: -227.245195 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -703.210008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.210008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210008 (E_RNA) where: Base-Base interactions energy: -484.586 where: short stacking energy: -203.854 Base-Backbone interact. energy: -2.078 local terms energy: -216.546364 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -697.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011073 (E_RNA) where: Base-Base interactions energy: -484.556 where: short stacking energy: -188.119 Base-Backbone interact. energy: -1.488 local terms energy: -210.966952 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -35.267 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -597.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125891 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.278 local terms energy: -204.113160 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -51.873 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -628.180968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.180968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.180968 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.307 local terms energy: -200.446166 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.625 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: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -515.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.261117 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.657 local terms energy: -174.971202 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -26.134 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -406.502894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.502894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.502894 (E_RNA) where: Base-Base interactions energy: -251.776 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.490 local terms energy: -154.237559 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -374.640389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640389 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -110.848 Base-Backbone interact. energy: -1.336 local terms energy: -141.044314 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -274.372827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.372827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.372827 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -71.858 Base-Backbone interact. energy: 4.325 local terms energy: -124.241392 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -2.566 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -215.926539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.926539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.926539 (E_RNA) where: Base-Base interactions energy: -95.068 where: short stacking energy: -56.984 Base-Backbone interact. energy: 4.621 local terms energy: -125.479569 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -704.554938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.554938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.554938 (E_RNA) where: Base-Base interactions energy: -485.394 where: short stacking energy: -205.418 Base-Backbone interact. energy: -1.205 local terms energy: -217.955643 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -710.966693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.966693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.966693 (E_RNA) where: Base-Base interactions energy: -482.471 where: short stacking energy: -201.590 Base-Backbone interact. energy: -0.589 local terms energy: -227.906514 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -689.783403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.783403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.783403 (E_RNA) where: Base-Base interactions energy: -493.652 where: short stacking energy: -193.189 Base-Backbone interact. energy: -1.485 local terms energy: -194.646640 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -48.901 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -601.110302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110302 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -180.560 Base-Backbone interact. energy: -0.283 local terms energy: -195.441671 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -589.691112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691112 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -185.033 Base-Backbone interact. energy: -0.973 local terms energy: -196.545234 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -505.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191014 (E_RNA) where: Base-Base interactions energy: -331.657 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.241 local terms energy: -173.293290 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -413.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.037874 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -110.769 Base-Backbone interact. energy: -1.582 local terms energy: -152.932820 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -317.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.383322 (E_RNA) where: Base-Base interactions energy: -173.408 where: short stacking energy: -99.461 Base-Backbone interact. energy: 2.277 local terms energy: -146.251928 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.457 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -324.647498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.647498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.647498 (E_RNA) where: Base-Base interactions energy: -197.449 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.672 local terms energy: -126.525886 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -192.151484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.151484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.151484 (E_RNA) where: Base-Base interactions energy: -88.073 where: short stacking energy: -68.388 Base-Backbone interact. energy: -2.128 local terms energy: -101.950645 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -704.411509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.411509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.411509 (E_RNA) where: Base-Base interactions energy: -480.067 where: short stacking energy: -200.361 Base-Backbone interact. energy: -0.805 local terms energy: -223.538997 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -55.625 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -707.671498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.671498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.671498 (E_RNA) where: Base-Base interactions energy: -486.143 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.638 local terms energy: -220.891308 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -677.013339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.013339 (E_RNA) where: Base-Base interactions energy: -485.478 where: short stacking energy: -202.692 Base-Backbone interact. energy: -1.435 local terms energy: -190.100457 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -613.281265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281265 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -183.493 Base-Backbone interact. energy: 0.610 local terms energy: -188.836666 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -57.817 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -601.162405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162405 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -169.318 Base-Backbone interact. energy: 0.111 local terms energy: -197.125834 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -501.325992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.325992 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -139.267 Base-Backbone interact. energy: 0.094 local terms energy: -163.562998 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -32.439 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -425.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094169 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -130.258 Base-Backbone interact. energy: 0.095 local terms energy: -152.911152 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -284.962285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.962285 (E_RNA) where: Base-Base interactions energy: -143.419 where: short stacking energy: -87.085 Base-Backbone interact. energy: 2.542 local terms energy: -144.085078 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -332.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.891573 (E_RNA) where: Base-Base interactions energy: -179.248 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.187 local terms energy: -153.457278 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -191.970058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.970058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.970058 (E_RNA) where: Base-Base interactions energy: -72.334 where: short stacking energy: -60.253 Base-Backbone interact. energy: -0.551 local terms energy: -119.084762 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -722.969065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.969065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.969065 (E_RNA) where: Base-Base interactions energy: -502.835 where: short stacking energy: -226.085 Base-Backbone interact. energy: -0.412 local terms energy: -219.721607 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -60.434 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -684.478708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.478708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.478708 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.760 local terms energy: -186.821986 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -688.790941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.790941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.790941 (E_RNA) where: Base-Base interactions energy: -481.079 where: short stacking energy: -200.780 Base-Backbone interact. energy: -1.319 local terms energy: -206.393094 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -56.648 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012249 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.543 local terms energy: -206.795269 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.104278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104278 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -176.327 Base-Backbone interact. energy: -1.129 local terms energy: -190.184407 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.127 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: 223 Temperature: 1.150000 Total energy: -433.752218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.752218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.752218 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -111.399 Base-Backbone interact. energy: 1.158 local terms energy: -166.089984 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -354.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.559722 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.244 local terms energy: -148.752580 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -375.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.158125 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.707 local terms energy: -152.253355 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -302.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.062029 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.479 local terms energy: -154.842986 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -19.944 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -199.515078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.515078 (E_RNA) where: Base-Base interactions energy: -99.424 where: short stacking energy: -67.001 Base-Backbone interact. energy: -1.138 local terms energy: -98.953773 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -3.833 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: 224 Temperature: 0.900000 Total energy: -716.548750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.548750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.548750 (E_RNA) where: Base-Base interactions energy: -494.026 where: short stacking energy: -214.125 Base-Backbone interact. energy: 0.146 local terms energy: -222.668418 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -702.155584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.155584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.155584 (E_RNA) where: Base-Base interactions energy: -484.022 where: short stacking energy: -220.464 Base-Backbone interact. energy: 0.280 local terms energy: -218.413744 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -685.949713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.949713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.949713 (E_RNA) where: Base-Base interactions energy: -477.728 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.769 local terms energy: -207.453636 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -599.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826558 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -179.630 Base-Backbone interact. energy: 1.042 local terms energy: -204.105325 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -586.350409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350409 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -168.082 Base-Backbone interact. energy: 0.045 local terms energy: -204.355416 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -457.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.362611 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -141.575 Base-Backbone interact. energy: 1.117 local terms energy: -171.588392 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -383.381350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.381350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.381350 (E_RNA) where: Base-Base interactions energy: -244.624 where: short stacking energy: -126.228 Base-Backbone interact. energy: -1.522 local terms energy: -137.235739 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -370.502650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.502650 (E_RNA) where: Base-Base interactions energy: -233.846 where: short stacking energy: -111.980 Base-Backbone interact. energy: 2.290 local terms energy: -138.946427 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -234.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.180855 (E_RNA) where: Base-Base interactions energy: -107.753 where: short stacking energy: -67.365 Base-Backbone interact. energy: 0.737 local terms energy: -127.165001 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -3.981 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -263.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.223881 (E_RNA) where: Base-Base interactions energy: -125.656 where: short stacking energy: -81.720 Base-Backbone interact. energy: 0.336 local terms energy: -137.904651 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -14.888 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -705.562551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.562551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.562551 (E_RNA) where: Base-Base interactions energy: -487.801 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.792 local terms energy: -216.969462 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -690.117128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.117128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.117128 (E_RNA) where: Base-Base interactions energy: -474.482 where: short stacking energy: -194.720 Base-Backbone interact. energy: -0.497 local terms energy: -215.138524 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -680.272810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.272810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.272810 (E_RNA) where: Base-Base interactions energy: -473.092 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.207 local terms energy: -206.973492 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -33.960 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -616.360168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.360168 (E_RNA) where: Base-Base interactions energy: -408.346 where: short stacking energy: -190.114 Base-Backbone interact. energy: -0.578 local terms energy: -207.436042 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -597.280376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.280376 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.589 local terms energy: -203.429606 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -24.958 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -471.008662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.008662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008662 (E_RNA) where: Base-Base interactions energy: -296.434 where: short stacking energy: -155.085 Base-Backbone interact. energy: 1.482 local terms energy: -176.056203 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -379.986677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.986677 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -113.191 Base-Backbone interact. energy: 0.046 local terms energy: -156.371548 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -374.258014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.258014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.258014 (E_RNA) where: Base-Base interactions energy: -218.742 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.926 local terms energy: -154.589973 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -253.960099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.960099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.960099 (E_RNA) where: Base-Base interactions energy: -117.088 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.301 local terms energy: -136.570184 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -268.448329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.448329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.448329 (E_RNA) where: Base-Base interactions energy: -133.643 where: short stacking energy: -75.694 Base-Backbone interact. energy: -1.463 local terms energy: -133.342862 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -710.636000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.636000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.636000 (E_RNA) where: Base-Base interactions energy: -491.940 where: short stacking energy: -199.334 Base-Backbone interact. energy: -3.094 local terms energy: -215.602259 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -685.887272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.887272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.887272 (E_RNA) where: Base-Base interactions energy: -461.944 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.534 local terms energy: -223.408754 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -688.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.187209 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -193.334 Base-Backbone interact. energy: -0.499 local terms energy: -222.071288 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -60.187 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -614.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709316 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -178.028 Base-Backbone interact. energy: 0.198 local terms energy: -206.969131 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -58.573 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -596.397603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397603 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -178.822 Base-Backbone interact. energy: -0.242 local terms energy: -197.709952 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -467.407241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407241 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -131.365 Base-Backbone interact. energy: -1.174 local terms energy: -168.164255 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -380.262428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.262428 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.903 local terms energy: -131.787559 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -373.559584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.559584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559584 (E_RNA) where: Base-Base interactions energy: -223.731 where: short stacking energy: -104.373 Base-Backbone interact. energy: 0.173 local terms energy: -150.001740 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -289.467171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.467171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.467171 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -91.739 Base-Backbone interact. energy: 1.986 local terms energy: -126.028451 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -254.653544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.653544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.653544 (E_RNA) where: Base-Base interactions energy: -118.741 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.280 local terms energy: -135.631804 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -709.254560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.254560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.254560 (E_RNA) where: Base-Base interactions energy: -487.097 where: short stacking energy: -202.118 Base-Backbone interact. energy: -2.394 local terms energy: -219.763681 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -60.774 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -701.895830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.895830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.895830 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.615 local terms energy: -223.725619 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -56.750 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -690.285489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.285489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.285489 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -207.625 Base-Backbone interact. energy: -1.300 local terms energy: -218.885975 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -600.721961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721961 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -191.737 Base-Backbone interact. energy: -0.312 local terms energy: -192.371499 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -607.153979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.153979 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -189.409 Base-Backbone interact. energy: -0.204 local terms energy: -193.256799 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -450.200567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.200567 (E_RNA) where: Base-Base interactions energy: -294.684 where: short stacking energy: -128.557 Base-Backbone interact. energy: 1.844 local terms energy: -157.360898 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -21.790 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -380.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866326 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -106.929 Base-Backbone interact. energy: 0.310 local terms energy: -150.782161 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -376.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199287 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.292 local terms energy: -154.125314 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -11.337 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -278.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027720 (E_RNA) where: Base-Base interactions energy: -146.872 where: short stacking energy: -71.404 Base-Backbone interact. energy: -1.338 local terms energy: -129.818357 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -1.561 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -180.873661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.873661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.873661 (E_RNA) where: Base-Base interactions energy: -74.341 where: short stacking energy: -40.942 Base-Backbone interact. energy: 0.943 local terms energy: -107.475538 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: 0.921 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -707.072087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.072087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.072087 (E_RNA) where: Base-Base interactions energy: -483.276 where: short stacking energy: -202.892 Base-Backbone interact. energy: -2.158 local terms energy: -221.637678 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -716.450205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.450205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.450205 (E_RNA) where: Base-Base interactions energy: -494.995 where: short stacking energy: -212.864 Base-Backbone interact. energy: -2.123 local terms energy: -219.331967 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -679.908924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.908924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908924 (E_RNA) where: Base-Base interactions energy: -463.189 where: short stacking energy: -206.785 Base-Backbone interact. energy: -1.065 local terms energy: -215.655237 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -62.319 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -577.703596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703596 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -183.005 Base-Backbone interact. energy: -0.211 local terms energy: -199.317446 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -593.691741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691741 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.853 local terms energy: -192.275362 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.911 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -446.157239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.157239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157239 (E_RNA) where: Base-Base interactions energy: -295.436 where: short stacking energy: -122.096 Base-Backbone interact. energy: -1.432 local terms energy: -149.289468 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -400.097234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097234 (E_RNA) where: Base-Base interactions energy: -248.718 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.376 local terms energy: -151.003092 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -26.845 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: 228 Temperature: 1.250000 Total energy: -385.413993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413993 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.399 local terms energy: -152.046768 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -272.927453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927453 (E_RNA) where: Base-Base interactions energy: -145.733 where: short stacking energy: -86.486 Base-Backbone interact. energy: 0.220 local terms energy: -127.414966 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -188.775794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.775794 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -50.872 Base-Backbone interact. energy: -1.061 local terms energy: -123.743265 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -729.549667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.549667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.549667 (E_RNA) where: Base-Base interactions energy: -509.524 where: short stacking energy: -214.201 Base-Backbone interact. energy: -1.178 local terms energy: -218.847825 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -702.047395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.047395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.047395 (E_RNA) where: Base-Base interactions energy: -475.918 where: short stacking energy: -202.479 Base-Backbone interact. energy: 5.170 local terms energy: -231.298945 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -58.802 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -695.746995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.746995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.746995 (E_RNA) where: Base-Base interactions energy: -486.474 where: short stacking energy: -201.434 Base-Backbone interact. energy: -0.581 local terms energy: -208.692262 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -596.413789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413789 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.045 local terms energy: -187.662918 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -61.246 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -580.146829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146829 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -181.118 Base-Backbone interact. energy: -0.195 local terms energy: -192.500954 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -467.306292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.306292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306292 (E_RNA) where: Base-Base interactions energy: -298.525 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.728 local terms energy: -168.053792 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -394.770034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.770034 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -111.128 Base-Backbone interact. energy: -2.769 local terms energy: -151.968765 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -20.830 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -392.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.528836 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.380 local terms energy: -168.141568 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -259.799725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.799725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799725 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -77.219 Base-Backbone interact. energy: 3.047 local terms energy: -127.453198 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -190.113690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.113690 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -57.687 Base-Backbone interact. energy: 2.986 local terms energy: -130.271686 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -711.266410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.266410 (E_RNA) where: Base-Base interactions energy: -506.505 where: short stacking energy: -200.565 Base-Backbone interact. energy: -0.617 local terms energy: -204.144818 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -706.791028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.791028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.791028 (E_RNA) where: Base-Base interactions energy: -487.250 where: short stacking energy: -195.411 Base-Backbone interact. energy: -1.253 local terms energy: -218.287446 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -36.430 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -695.810743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.810743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.810743 (E_RNA) where: Base-Base interactions energy: -467.699 where: short stacking energy: -196.957 Base-Backbone interact. energy: -0.890 local terms energy: -227.220881 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -32.712 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -603.551638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551638 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -184.693 Base-Backbone interact. energy: -0.840 local terms energy: -199.371013 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -612.830230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.830230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.830230 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -190.931 Base-Backbone interact. energy: -0.158 local terms energy: -198.375852 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -470.532439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.532439 (E_RNA) where: Base-Base interactions energy: -317.904 where: short stacking energy: -149.077 Base-Backbone interact. energy: 1.962 local terms energy: -154.590442 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -34.831 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -411.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225699 (E_RNA) where: Base-Base interactions energy: -251.524 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.924 local terms energy: -158.777601 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -374.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.694259 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -119.568 Base-Backbone interact. energy: 0.379 local terms energy: -142.252182 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -18.586 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -263.176918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.176918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.176918 (E_RNA) where: Base-Base interactions energy: -134.924 where: short stacking energy: -74.981 Base-Backbone interact. energy: 1.607 local terms energy: -129.859816 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -10.734 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -209.814676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814676 (E_RNA) where: Base-Base interactions energy: -83.861 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.766 local terms energy: -125.188237 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -719.032411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.032411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.032411 (E_RNA) where: Base-Base interactions energy: -499.468 where: short stacking energy: -205.530 Base-Backbone interact. energy: 0.291 local terms energy: -219.855183 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -53.958 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -710.256250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.256250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.256250 (E_RNA) where: Base-Base interactions energy: -489.476 where: short stacking energy: -216.469 Base-Backbone interact. energy: -0.642 local terms energy: -220.137924 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -701.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.303474 (E_RNA) where: Base-Base interactions energy: -489.110 where: short stacking energy: -196.673 Base-Backbone interact. energy: -0.685 local terms energy: -211.508942 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -52.625 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -601.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844189 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.860 local terms energy: -207.160742 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -585.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349957 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.905 local terms energy: -203.937632 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -464.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.565271 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -136.624 Base-Backbone interact. energy: -1.040 local terms energy: -157.729238 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -452.215881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.215881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215881 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.099 local terms energy: -163.318536 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -302.380967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.380967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380967 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.350 local terms energy: -148.860711 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -346.969190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.969190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969190 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.917 local terms energy: -126.321861 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -189.280423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.280423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.280423 (E_RNA) where: Base-Base interactions energy: -61.370 where: short stacking energy: -48.436 Base-Backbone interact. energy: -1.733 local terms energy: -126.177741 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: 10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -723.390887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.390887 (E_RNA) where: Base-Base interactions energy: -495.916 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.276 local terms energy: -227.199546 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -62.390 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: 232 Temperature: 0.950000 Total energy: -695.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.633286 (E_RNA) where: Base-Base interactions energy: -478.129 where: short stacking energy: -207.691 Base-Backbone interact. energy: -1.818 local terms energy: -215.686641 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -57.010 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -676.749952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.749952 (E_RNA) where: Base-Base interactions energy: -460.067 where: short stacking energy: -190.387 Base-Backbone interact. energy: -1.039 local terms energy: -215.643716 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -48.508 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -622.005349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.005349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005349 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -183.222 Base-Backbone interact. energy: 0.960 local terms energy: -205.192445 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -574.109860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109860 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -163.700 Base-Backbone interact. energy: 0.021 local terms energy: -209.047446 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -49.057 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -469.506605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.506605 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -126.962 Base-Backbone interact. energy: 1.199 local terms energy: -175.403094 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -463.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423446 (E_RNA) where: Base-Base interactions energy: -307.567 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.491 local terms energy: -155.365212 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -35.664 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -295.051099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.051099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051099 (E_RNA) where: Base-Base interactions energy: -166.523 where: short stacking energy: -104.158 Base-Backbone interact. energy: -1.388 local terms energy: -127.139422 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -14.397 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -343.052145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052145 (E_RNA) where: Base-Base interactions energy: -216.672 where: short stacking energy: -100.266 Base-Backbone interact. energy: -1.399 local terms energy: -124.980834 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -208.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.251624 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -62.253 Base-Backbone interact. energy: -0.830 local terms energy: -128.772499 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -1.871 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -732.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.789570 (E_RNA) where: Base-Base interactions energy: -511.242 where: short stacking energy: -215.874 Base-Backbone interact. energy: -0.613 local terms energy: -220.934552 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -723.997967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.997967 (E_RNA) where: Base-Base interactions energy: -499.120 where: short stacking energy: -212.439 Base-Backbone interact. energy: -1.612 local terms energy: -223.265689 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -27.457 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -687.924751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.924751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.924751 (E_RNA) where: Base-Base interactions energy: -477.691 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.291 local terms energy: -209.942974 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -53.799 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -604.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422328 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.068 local terms energy: -193.974026 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -578.853030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.853030 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.033 local terms energy: -193.428232 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -476.305113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.305113 (E_RNA) where: Base-Base interactions energy: -305.784 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.178 local terms energy: -170.343254 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -459.925966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.925966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.925966 (E_RNA) where: Base-Base interactions energy: -286.848 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.553 local terms energy: -172.525081 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -22.254 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -383.550970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.550970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.550970 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.970 local terms energy: -155.396689 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -271.711783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.711783 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -77.270 Base-Backbone interact. energy: 0.082 local terms energy: -121.156242 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -189.692366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.692366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.692366 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -50.143 Base-Backbone interact. energy: 0.228 local terms energy: -120.040954 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: 4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -705.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.869427 (E_RNA) where: Base-Base interactions energy: -498.593 where: short stacking energy: -205.502 Base-Backbone interact. energy: -0.778 local terms energy: -206.498288 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -685.196667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.196667 (E_RNA) where: Base-Base interactions energy: -463.973 where: short stacking energy: -198.836 Base-Backbone interact. energy: -0.651 local terms energy: -220.572013 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -58.706 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -700.997722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.997722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.997722 (E_RNA) where: Base-Base interactions energy: -491.954 where: short stacking energy: -207.792 Base-Backbone interact. energy: -0.950 local terms energy: -208.094187 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -599.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.792609 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.011 local terms energy: -202.769040 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -603.150160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150160 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -190.341 Base-Backbone interact. energy: -0.190 local terms energy: -197.645714 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -515.753878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753878 (E_RNA) where: Base-Base interactions energy: -339.958 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.108 local terms energy: -175.688607 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -44.823 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -412.021849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.021849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.021849 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.631 local terms energy: -159.982083 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -27.627 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -421.072245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.072245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072245 (E_RNA) where: Base-Base interactions energy: -253.476 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.484 local terms energy: -167.111577 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -193.448419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.448419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.448419 (E_RNA) where: Base-Base interactions energy: -63.719 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.343 local terms energy: -129.386836 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -278.412033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.412033 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.944 local terms energy: -130.586738 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -724.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.464710 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -216.796 Base-Backbone interact. energy: -2.443 local terms energy: -220.441462 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -65.571 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -703.264399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.264399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.264399 (E_RNA) where: Base-Base interactions energy: -496.418 where: short stacking energy: -197.723 Base-Backbone interact. energy: -2.287 local terms energy: -204.559109 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -673.790521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.790521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.790521 (E_RNA) where: Base-Base interactions energy: -465.442 where: short stacking energy: -189.289 Base-Backbone interact. energy: 1.580 local terms energy: -209.928615 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -45.934 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -614.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450582 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -197.242 Base-Backbone interact. energy: -0.371 local terms energy: -204.714523 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -57.936 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: 235 Temperature: 1.100000 Total energy: -584.195607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195607 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.160 local terms energy: -190.918886 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -53.698 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: 235 Temperature: 1.150000 Total energy: -541.226741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226741 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.173 local terms energy: -184.488792 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -28.180 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -414.412371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412371 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -127.002 Base-Backbone interact. energy: -1.309 local terms energy: -157.330001 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -401.575528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.575528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.575528 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -121.870 Base-Backbone interact. energy: -1.825 local terms energy: -148.540574 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -232.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.683948 (E_RNA) where: Base-Base interactions energy: -111.915 where: short stacking energy: -70.436 Base-Backbone interact. energy: 0.751 local terms energy: -121.519800 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -6.582 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -240.525234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.525234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.525234 (E_RNA) where: Base-Base interactions energy: -112.138 where: short stacking energy: -81.352 Base-Backbone interact. energy: 1.367 local terms energy: -129.754140 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -711.333392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.333392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.333392 (E_RNA) where: Base-Base interactions energy: -492.428 where: short stacking energy: -208.311 Base-Backbone interact. energy: 1.365 local terms energy: -220.270203 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -702.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.485028 (E_RNA) where: Base-Base interactions energy: -486.596 where: short stacking energy: -207.414 Base-Backbone interact. energy: -0.370 local terms energy: -215.518839 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -654.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.826128 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.468 local terms energy: -208.345799 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -48.220 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: 236 Temperature: 1.050000 Total energy: -602.490095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490095 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -190.887 Base-Backbone interact. energy: -0.338 local terms energy: -208.390885 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045827 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.472 local terms energy: -207.356733 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -556.952468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952468 (E_RNA) where: Base-Base interactions energy: -363.863 where: short stacking energy: -177.910 Base-Backbone interact. energy: -1.304 local terms energy: -191.786235 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -420.702550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.702550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.702550 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.969 local terms energy: -151.965290 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -360.079113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.079113 (E_RNA) where: Base-Base interactions energy: -214.676 where: short stacking energy: -107.865 Base-Backbone interact. energy: -1.552 local terms energy: -143.851327 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -264.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.663934 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.243 local terms energy: -143.483501 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -11.537 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -234.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.677035 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -56.251 Base-Backbone interact. energy: 0.270 local terms energy: -121.628590 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -713.574551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.574551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.574551 (E_RNA) where: Base-Base interactions energy: -488.830 where: short stacking energy: -215.548 Base-Backbone interact. energy: -1.367 local terms energy: -223.378359 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -58.885 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -699.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.106044 (E_RNA) where: Base-Base interactions energy: -483.466 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.170 local terms energy: -215.469941 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -677.542831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.542831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.542831 (E_RNA) where: Base-Base interactions energy: -471.379 where: short stacking energy: -188.956 Base-Backbone interact. energy: 0.074 local terms energy: -206.238168 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -610.894315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.894315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894315 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -198.251 Base-Backbone interact. energy: 0.058 local terms energy: -193.988941 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -595.595044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595044 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -177.882 Base-Backbone interact. energy: 0.332 local terms energy: -211.408337 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -56.209 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -553.455376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455376 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.332 local terms energy: -185.400233 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -425.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475462 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.270 local terms energy: -166.363082 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -354.801207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.801207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.801207 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.291 local terms energy: -137.540761 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -201.318421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.318421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.318421 (E_RNA) where: Base-Base interactions energy: -90.480 where: short stacking energy: -56.731 Base-Backbone interact. energy: 0.796 local terms energy: -111.634014 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: 5.123 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -225.236586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.236586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.236586 (E_RNA) where: Base-Base interactions energy: -100.842 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.634 local terms energy: -123.760705 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -714.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.920346 (E_RNA) where: Base-Base interactions energy: -491.434 where: short stacking energy: -208.476 Base-Backbone interact. energy: -1.464 local terms energy: -222.021845 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -716.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.946337 (E_RNA) where: Base-Base interactions energy: -505.296 where: short stacking energy: -207.638 Base-Backbone interact. energy: -0.646 local terms energy: -211.004268 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -58.329 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -675.143935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.143935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143935 (E_RNA) where: Base-Base interactions energy: -464.857 where: short stacking energy: -182.992 Base-Backbone interact. energy: -1.042 local terms energy: -209.244337 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -57.014 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -600.649701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649701 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -193.782 Base-Backbone interact. energy: -0.519 local terms energy: -194.311097 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -53.400 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -605.694585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694585 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.370 local terms energy: -200.760671 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -29.800 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.553670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553670 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.618 local terms energy: -186.075560 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -424.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.917667 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.497 local terms energy: -157.151694 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -34.742 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -381.252338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.252338 (E_RNA) where: Base-Base interactions energy: -215.366 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.733 local terms energy: -165.153299 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -277.075887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.075887 (E_RNA) where: Base-Base interactions energy: -135.602 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.132 local terms energy: -141.342069 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -7.573 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: 238 Temperature: 1.350000 Total energy: -184.737753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.737753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.737753 (E_RNA) where: Base-Base interactions energy: -64.941 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.389 local terms energy: -119.407726 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: 9.419 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -712.496212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.496212 (E_RNA) where: Base-Base interactions energy: -486.992 where: short stacking energy: -207.065 Base-Backbone interact. energy: -1.798 local terms energy: -223.705803 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -35.812 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -695.869755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.869755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.869755 (E_RNA) where: Base-Base interactions energy: -469.204 where: short stacking energy: -213.536 Base-Backbone interact. energy: -1.036 local terms energy: -225.629533 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -677.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.709239 (E_RNA) where: Base-Base interactions energy: -472.018 where: short stacking energy: -194.252 Base-Backbone interact. energy: -1.139 local terms energy: -204.552824 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -580.435921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435921 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -180.567 Base-Backbone interact. energy: 1.703 local terms energy: -193.174179 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -605.432286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432286 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.524 local terms energy: -213.671917 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -551.774686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774686 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.304 local terms energy: -185.935635 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -422.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265050 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.802 local terms energy: -162.589949 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -374.243975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.243975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.243975 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.711 local terms energy: -143.457769 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -279.379736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.379736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.379736 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.545 local terms energy: -141.540689 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -209.057336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.057336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.057336 (E_RNA) where: Base-Base interactions energy: -81.628 where: short stacking energy: -55.030 Base-Backbone interact. energy: 1.109 local terms energy: -128.538812 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -713.131080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.131080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.131080 (E_RNA) where: Base-Base interactions energy: -491.576 where: short stacking energy: -208.392 Base-Backbone interact. energy: -0.640 local terms energy: -220.914612 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -699.930019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.930019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.930019 (E_RNA) where: Base-Base interactions energy: -485.463 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.650 local terms energy: -213.816837 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -62.638 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -681.341712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.341712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.341712 (E_RNA) where: Base-Base interactions energy: -471.473 where: short stacking energy: -179.960 Base-Backbone interact. energy: -1.183 local terms energy: -208.686286 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.832933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832933 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -175.753 Base-Backbone interact. energy: -1.201 local terms energy: -197.777155 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -46.244 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -600.523162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523162 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.285 local terms energy: -199.757841 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -59.649 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -528.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.824174 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -165.923 Base-Backbone interact. energy: -1.964 local terms energy: -168.766989 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -48.448 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -421.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918167 (E_RNA) where: Base-Base interactions energy: -261.134 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.748 local terms energy: -160.035682 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -376.505179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.505179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.505179 (E_RNA) where: Base-Base interactions energy: -226.380 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.941 local terms energy: -149.184695 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -281.311064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.311064 (E_RNA) where: Base-Base interactions energy: -135.096 where: short stacking energy: -80.960 Base-Backbone interact. energy: 0.519 local terms energy: -146.733909 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -195.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.549233 (E_RNA) where: Base-Base interactions energy: -75.852 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.258 local terms energy: -119.440110 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: 10.344 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -707.400758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.400758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.400758 (E_RNA) where: Base-Base interactions energy: -493.068 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.935 local terms energy: -213.397959 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -712.075641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.075641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.075641 (E_RNA) where: Base-Base interactions energy: -497.564 where: short stacking energy: -204.605 Base-Backbone interact. energy: -1.226 local terms energy: -213.285599 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -678.428167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.428167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.428167 (E_RNA) where: Base-Base interactions energy: -460.677 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.719 local terms energy: -217.032617 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.560947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560947 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -182.341 Base-Backbone interact. energy: -0.236 local terms energy: -194.091774 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -566.483109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483109 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -174.953 Base-Backbone interact. energy: 0.994 local terms energy: -186.998825 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -554.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183886 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.196 local terms energy: -179.025238 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -413.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.023342 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -120.362 Base-Backbone interact. energy: -1.936 local terms energy: -157.209293 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -364.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631445 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.639 local terms energy: -154.309795 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -22.170 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -270.421560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.421560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.421560 (E_RNA) where: Base-Base interactions energy: -147.139 where: short stacking energy: -86.607 Base-Backbone interact. energy: 1.322 local terms energy: -124.604354 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -4.204 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -176.524847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.524847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.524847 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.775 local terms energy: -116.536642 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: 4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -720.237132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.237132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.237132 (E_RNA) where: Base-Base interactions energy: -500.025 where: short stacking energy: -210.112 Base-Backbone interact. energy: -0.448 local terms energy: -219.764005 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -696.294424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.294424 (E_RNA) where: Base-Base interactions energy: -473.791 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.118 local terms energy: -222.385164 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -669.325113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.325113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.325113 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -190.300 Base-Backbone interact. energy: 0.132 local terms energy: -209.165187 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -55.262 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -589.919198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919198 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.040 local terms energy: -210.684870 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -56.414 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.897628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897628 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -183.837 Base-Backbone interact. energy: -1.524 local terms energy: -164.389228 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -536.476048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476048 (E_RNA) where: Base-Base interactions energy: -349.948 where: short stacking energy: -153.181 Base-Backbone interact. energy: 0.350 local terms energy: -186.878554 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -391.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.149974 (E_RNA) where: Base-Base interactions energy: -239.266 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.732 local terms energy: -151.151798 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -362.774837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774837 (E_RNA) where: Base-Base interactions energy: -213.233 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.572 local terms energy: -148.969198 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -21.997 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -272.060290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.060290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.060290 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.313 local terms energy: -134.534299 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -187.919745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.919745 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.776 local terms energy: -106.918002 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -717.896338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.896338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.896338 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -208.211 Base-Backbone interact. energy: -1.842 local terms energy: -214.125132 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -704.180424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.180424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.180424 (E_RNA) where: Base-Base interactions energy: -490.443 where: short stacking energy: -196.692 Base-Backbone interact. energy: -0.001 local terms energy: -213.736398 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -667.857770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.857770 (E_RNA) where: Base-Base interactions energy: -469.293 where: short stacking energy: -190.088 Base-Backbone interact. energy: -1.626 local terms energy: -196.939479 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -634.066520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.066520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066520 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -198.430 Base-Backbone interact. energy: -1.622 local terms energy: -207.519358 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -568.333789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333789 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -169.595 Base-Backbone interact. energy: 0.052 local terms energy: -190.192311 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -497.301268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.301268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301268 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.087 local terms energy: -183.152872 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -402.712334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.712334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.712334 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -124.609 Base-Backbone interact. energy: -1.414 local terms energy: -163.016993 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -25.535 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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -353.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.589288 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -109.513 Base-Backbone interact. energy: 0.801 local terms energy: -147.718207 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -17.295 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -273.896434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.896434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.896434 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -78.562 Base-Backbone interact. energy: 2.788 local terms energy: -132.851026 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -6.715 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: 243 Temperature: 1.350000 Total energy: -189.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.782870 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.464 local terms energy: -120.300914 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: 6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -713.157184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.157184 (E_RNA) where: Base-Base interactions energy: -496.847 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.027 local terms energy: -216.283407 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -59.818 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -698.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.703038 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -212.770 Base-Backbone interact. energy: -1.256 local terms energy: -211.254304 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -674.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.515436 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.522 local terms energy: -211.724756 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -621.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.238584 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -175.934 Base-Backbone interact. energy: -1.178 local terms energy: -190.560921 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -577.861790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861790 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -178.201 Base-Backbone interact. energy: -1.651 local terms energy: -181.918603 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -544.679621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.679621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679621 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -167.817 Base-Backbone interact. energy: 0.462 local terms energy: -186.536395 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -438.472094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.472094 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.566 local terms energy: -164.984488 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -375.090131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090131 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -93.876 Base-Backbone interact. energy: -1.162 local terms energy: -158.221546 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -266.781074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.781074 (E_RNA) where: Base-Base interactions energy: -127.135 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.292 local terms energy: -139.354391 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -181.828665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.828665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.828665 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -56.066 Base-Backbone interact. energy: 0.235 local terms energy: -121.246179 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -718.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.412965 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -215.533 Base-Backbone interact. energy: -0.371 local terms energy: -216.787026 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -59.311 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -692.447502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.447502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.447502 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -201.949 Base-Backbone interact. energy: -1.755 local terms energy: -222.832569 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -686.172618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.172618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.172618 (E_RNA) where: Base-Base interactions energy: -489.139 where: short stacking energy: -201.906 Base-Backbone interact. energy: -0.863 local terms energy: -196.170699 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -632.215546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.215546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.215546 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.718 local terms energy: -207.502647 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -33.357 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -559.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192005 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -175.370 Base-Backbone interact. energy: 1.164 local terms energy: -181.412623 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -572.842053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842053 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -170.025 Base-Backbone interact. energy: 1.494 local terms energy: -180.368177 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -28.664 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -410.844724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.844724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.844724 (E_RNA) where: Base-Base interactions energy: -259.423 where: short stacking energy: -120.472 Base-Backbone interact. energy: 1.430 local terms energy: -152.851491 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -367.453926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.453926 (E_RNA) where: Base-Base interactions energy: -222.815 where: short stacking energy: -110.348 Base-Backbone interact. energy: 0.674 local terms energy: -145.313530 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -296.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.615941 (E_RNA) where: Base-Base interactions energy: -164.404 where: short stacking energy: -103.810 Base-Backbone interact. energy: 0.187 local terms energy: -132.398900 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -16.004 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -181.170810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.170810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.170810 (E_RNA) where: Base-Base interactions energy: -73.009 where: short stacking energy: -60.905 Base-Backbone interact. energy: 0.725 local terms energy: -108.886393 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: 4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -729.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.828019 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -219.620 Base-Backbone interact. energy: -1.361 local terms energy: -229.985194 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -60.122 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -708.215286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.215286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.215286 (E_RNA) where: Base-Base interactions energy: -486.384 where: short stacking energy: -205.605 Base-Backbone interact. energy: -2.298 local terms energy: -219.532776 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -678.432411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.432411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.432411 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -179.145 Base-Backbone interact. energy: -1.422 local terms energy: -210.283001 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -628.753720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.753720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.753720 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -196.780 Base-Backbone interact. energy: -1.160 local terms energy: -195.591184 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -590.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230416 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -169.134 Base-Backbone interact. energy: 3.116 local terms energy: -190.430668 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -521.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748273 (E_RNA) where: Base-Base interactions energy: -342.537 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.696 local terms energy: -178.514638 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.621 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -378.500051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500051 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -112.185 Base-Backbone interact. energy: 0.704 local terms energy: -146.734369 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -365.427152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427152 (E_RNA) where: Base-Base interactions energy: -201.389 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.139 local terms energy: -163.898475 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -24.004 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -280.416864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.416864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.416864 (E_RNA) where: Base-Base interactions energy: -141.141 where: short stacking energy: -74.814 Base-Backbone interact. energy: 1.197 local terms energy: -140.472974 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -9.964 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -195.635944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.635944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.635944 (E_RNA) where: Base-Base interactions energy: -65.919 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.927 local terms energy: -128.790501 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: 1.625 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -693.879568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.879568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.879568 (E_RNA) where: Base-Base interactions energy: -480.395 where: short stacking energy: -204.523 Base-Backbone interact. energy: -0.443 local terms energy: -213.041394 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -58.046 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -728.732541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.732541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.732541 (E_RNA) where: Base-Base interactions energy: -512.910 where: short stacking energy: -210.117 Base-Backbone interact. energy: -1.578 local terms energy: -214.244441 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -60.886 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: 247 Temperature: 1.000000 Total energy: -677.131378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.131378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.131378 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -187.740 Base-Backbone interact. energy: -0.726 local terms energy: -202.116627 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -602.465300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465300 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -189.169 Base-Backbone interact. energy: -0.334 local terms energy: -219.630951 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -604.599948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599948 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.483 local terms energy: -193.602900 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -496.087060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087060 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -134.631 Base-Backbone interact. energy: 0.999 local terms energy: -167.836316 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -456.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535650 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -131.622 Base-Backbone interact. energy: 1.757 local terms energy: -168.994229 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -25.564 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -399.466305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.466305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.466305 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.733 local terms energy: -157.204115 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -287.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398108 (E_RNA) where: Base-Base interactions energy: -155.518 where: short stacking energy: -86.333 Base-Backbone interact. energy: -1.816 local terms energy: -130.064311 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -2.450 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -173.640135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.640135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.640135 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -42.200 Base-Backbone interact. energy: -0.638 local terms energy: -122.200692 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -715.328731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.328731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.328731 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -202.504 Base-Backbone interact. energy: -1.158 local terms energy: -216.329715 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -59.451 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -708.645133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.645133 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -204.551 Base-Backbone interact. energy: 0.557 local terms energy: -213.376019 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -686.814210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.814210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.814210 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -201.367 Base-Backbone interact. energy: -1.275 local terms energy: -211.415705 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -58.505 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -623.252871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.252871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.252871 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -195.775 Base-Backbone interact. energy: -1.045 local terms energy: -208.631231 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -550.231741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231741 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -158.590 Base-Backbone interact. energy: 1.244 local terms energy: -188.277489 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -40.965 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -507.503748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.503748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.503748 (E_RNA) where: Base-Base interactions energy: -339.587 where: short stacking energy: -154.986 Base-Backbone interact. energy: -1.062 local terms energy: -166.854673 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -444.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.121209 (E_RNA) where: Base-Base interactions energy: -281.409 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.686 local terms energy: -162.026706 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -31.891 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -409.289262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.289262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.289262 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.863 local terms energy: -162.283492 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -28.852 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -279.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.676266 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -85.095 Base-Backbone interact. energy: 0.978 local terms energy: -141.977260 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -11.569 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -180.340589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.340589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.340589 (E_RNA) where: Base-Base interactions energy: -54.657 where: short stacking energy: -51.557 Base-Backbone interact. energy: -1.843 local terms energy: -123.840647 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -718.589083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.589083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589083 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -203.347 Base-Backbone interact. energy: -1.810 local terms energy: -215.080446 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -707.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.620670 (E_RNA) where: Base-Base interactions energy: -493.475 where: short stacking energy: -216.966 Base-Backbone interact. energy: -0.535 local terms energy: -213.610346 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -679.508365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.508365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.508365 (E_RNA) where: Base-Base interactions energy: -473.548 where: short stacking energy: -197.189 Base-Backbone interact. energy: 0.817 local terms energy: -206.777759 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -53.395 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -566.984620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984620 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.702 local terms energy: -195.994811 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -596.315250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315250 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -187.941 Base-Backbone interact. energy: -0.756 local terms energy: -191.718013 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -506.954172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954172 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -141.016 Base-Backbone interact. energy: 1.102 local terms energy: -169.555613 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -27.315 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -411.729698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.729698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.729698 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.479 local terms energy: -158.731897 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -17.030 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -368.039941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.039941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.039941 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -99.600 Base-Backbone interact. energy: -1.351 local terms energy: -158.739579 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -298.661935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.661935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.661935 (E_RNA) where: Base-Base interactions energy: -167.997 where: short stacking energy: -74.944 Base-Backbone interact. energy: -2.347 local terms energy: -128.318343 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -194.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.616249 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.659 local terms energy: -115.519274 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: 6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -718.403927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.403927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.403927 (E_RNA) where: Base-Base interactions energy: -494.612 where: short stacking energy: -203.921 Base-Backbone interact. energy: 0.130 local terms energy: -223.922399 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -707.600638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.600638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.600638 (E_RNA) where: Base-Base interactions energy: -498.540 where: short stacking energy: -219.592 Base-Backbone interact. energy: -1.123 local terms energy: -207.937020 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -681.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.518141 (E_RNA) where: Base-Base interactions energy: -471.725 where: short stacking energy: -200.802 Base-Backbone interact. energy: -0.386 local terms energy: -209.407073 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -612.939073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.939073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939073 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -177.339 Base-Backbone interact. energy: -1.356 local terms energy: -206.060685 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.347031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347031 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.014 local terms energy: -192.102072 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -548.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534776 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -164.634 Base-Backbone interact. energy: 2.600 local terms energy: -194.250428 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -431.547138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.547138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.547138 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.505 local terms energy: -161.501982 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -357.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.196913 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.691 local terms energy: -142.284197 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -276.028331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.028331 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.850 local terms energy: -121.062235 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -10.710 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -175.751869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.751869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.751869 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -45.342 Base-Backbone interact. energy: -0.711 local terms energy: -121.891691 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -719.762328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.762328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762328 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -208.238 Base-Backbone interact. energy: 0.593 local terms energy: -229.873967 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -60.108 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -706.326056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.326056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.326056 (E_RNA) where: Base-Base interactions energy: -490.662 where: short stacking energy: -200.934 Base-Backbone interact. energy: -1.578 local terms energy: -214.086663 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -58.712 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -686.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.209324 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.846 local terms energy: -220.483877 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -57.201 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -639.900369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.900369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.900369 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.270 local terms energy: -209.950761 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -604.721345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721345 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -192.449 Base-Backbone interact. energy: -0.319 local terms energy: -197.855218 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -471.654685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.654685 (E_RNA) where: Base-Base interactions energy: -302.141 where: short stacking energy: -151.381 Base-Backbone interact. energy: 3.917 local terms energy: -173.430778 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -399.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.276624 (E_RNA) where: Base-Base interactions energy: -240.208 where: short stacking energy: -116.710 Base-Backbone interact. energy: -1.136 local terms energy: -157.933302 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -356.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.160075 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -117.844 Base-Backbone interact. energy: 0.526 local terms energy: -137.416563 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -277.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516067 (E_RNA) where: Base-Base interactions energy: -145.958 where: short stacking energy: -91.556 Base-Backbone interact. energy: 0.200 local terms energy: -131.757625 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -10.488 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -186.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.903142 (E_RNA) where: Base-Base interactions energy: -66.608 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.755 local terms energy: -119.539529 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -717.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.909868 (E_RNA) where: Base-Base interactions energy: -500.613 where: short stacking energy: -211.363 Base-Backbone interact. energy: 0.669 local terms energy: -217.965791 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -30.258 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -709.120999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.120999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.120999 (E_RNA) where: Base-Base interactions energy: -484.325 where: short stacking energy: -213.152 Base-Backbone interact. energy: -0.761 local terms energy: -224.034486 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -681.776714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.776714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.776714 (E_RNA) where: Base-Base interactions energy: -466.291 where: short stacking energy: -198.543 Base-Backbone interact. energy: -1.041 local terms energy: -214.444568 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -636.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.086639 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -198.736 Base-Backbone interact. energy: -0.196 local terms energy: -197.971346 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.816073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816073 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.996 local terms energy: -201.788645 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.643 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -492.982029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982029 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.292 local terms energy: -170.485351 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -397.428613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.428613 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.996 local terms energy: -143.515048 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -368.235963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.235963 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.743 local terms energy: -143.571820 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -298.598670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.598670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.598670 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.682 local terms energy: -128.486648 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -191.623167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.623167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.623167 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.463 local terms energy: -123.373360 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -713.781795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.781795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.781795 (E_RNA) where: Base-Base interactions energy: -495.423 where: short stacking energy: -218.060 Base-Backbone interact. energy: -1.498 local terms energy: -216.860944 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -689.558377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.558377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.558377 (E_RNA) where: Base-Base interactions energy: -481.171 where: short stacking energy: -201.836 Base-Backbone interact. energy: 0.391 local terms energy: -208.778193 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -701.029768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.029768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.029768 (E_RNA) where: Base-Base interactions energy: -483.281 where: short stacking energy: -209.613 Base-Backbone interact. energy: -2.470 local terms energy: -215.278848 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -65.017 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -621.264157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.264157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.264157 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -175.414 Base-Backbone interact. energy: 0.605 local terms energy: -196.229515 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -582.761021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761021 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.337 local terms energy: -203.329861 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -490.529868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.529868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.529868 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.297 local terms energy: -188.485448 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -425.077815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.077815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.077815 (E_RNA) where: Base-Base interactions energy: -275.876 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.972 local terms energy: -148.229408 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -22.703 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -382.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.476107 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -108.625 Base-Backbone interact. energy: -1.007 local terms energy: -141.707030 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -310.927136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.927136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.927136 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -83.489 Base-Backbone interact. energy: -1.173 local terms energy: -114.889468 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 5.440 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -176.992899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.992899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.992899 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -49.055 Base-Backbone interact. energy: -1.713 local terms energy: -119.321058 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: 9.023 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -718.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.040772 (E_RNA) where: Base-Base interactions energy: -492.969 where: short stacking energy: -204.708 Base-Backbone interact. energy: -0.040 local terms energy: -225.032380 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -61.859 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -702.291689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.291689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.291689 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -207.507 Base-Backbone interact. energy: -2.488 local terms energy: -216.745001 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -692.656867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.656867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.656867 (E_RNA) where: Base-Base interactions energy: -479.415 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.569 local terms energy: -212.672746 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -599.613772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613772 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.768 local terms energy: -201.599278 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.027 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.784283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784283 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -183.786 Base-Backbone interact. energy: -0.605 local terms energy: -196.186374 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -54.935 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: 254 Temperature: 1.150000 Total energy: -460.066289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.066289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.066289 (E_RNA) where: Base-Base interactions energy: -289.995 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.643 local terms energy: -169.428385 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -28.699 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: 254 Temperature: 1.200000 Total energy: -438.903657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903657 (E_RNA) where: Base-Base interactions energy: -279.476 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.815 local terms energy: -158.613130 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -397.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.499661 (E_RNA) where: Base-Base interactions energy: -247.440 where: short stacking energy: -113.861 Base-Backbone interact. energy: 0.903 local terms energy: -150.962681 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -280.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.210643 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.678 local terms energy: -131.327377 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -7.972 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -204.816469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.816469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.816469 (E_RNA) where: Base-Base interactions energy: -78.440 where: short stacking energy: -75.310 Base-Backbone interact. energy: 0.596 local terms energy: -126.971977 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -3.363 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -733.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.112135 (E_RNA) where: Base-Base interactions energy: -502.399 where: short stacking energy: -199.318 Base-Backbone interact. energy: -3.394 local terms energy: -227.318919 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -703.444054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.444054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.444054 (E_RNA) where: Base-Base interactions energy: -487.903 where: short stacking energy: -209.254 Base-Backbone interact. energy: -1.340 local terms energy: -214.200911 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -61.742 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -677.352134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.352134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.352134 (E_RNA) where: Base-Base interactions energy: -469.204 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.727 local terms energy: -207.421066 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -54.375 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -615.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.943979 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -205.971 Base-Backbone interact. energy: -0.112 local terms energy: -190.166893 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.438901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438901 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -188.067 Base-Backbone interact. energy: -0.528 local terms energy: -201.278255 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -483.686115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.686115 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.675 local terms energy: -166.472317 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -451.223118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223118 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.371 local terms energy: -150.194083 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -34.010 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -384.254185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254185 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -104.112 Base-Backbone interact. energy: -0.401 local terms energy: -145.428024 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -258.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.980402 (E_RNA) where: Base-Base interactions energy: -142.364 where: short stacking energy: -79.157 Base-Backbone interact. energy: 0.229 local terms energy: -116.844565 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -193.708195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.708195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.708195 (E_RNA) where: Base-Base interactions energy: -52.501 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.331 local terms energy: -140.876981 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -719.752916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.752916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.752916 (E_RNA) where: Base-Base interactions energy: -505.957 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.849 local terms energy: -212.946479 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -690.692926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.692926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.692926 (E_RNA) where: Base-Base interactions energy: -472.664 where: short stacking energy: -206.170 Base-Backbone interact. energy: -0.119 local terms energy: -217.910022 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -676.475168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.475168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.475168 (E_RNA) where: Base-Base interactions energy: -468.039 where: short stacking energy: -205.885 Base-Backbone interact. energy: -1.341 local terms energy: -207.095144 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -616.114540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114540 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.848 local terms energy: -212.007981 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.742309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742309 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.206 local terms energy: -203.413718 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -48.008 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -505.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.905009 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.107 local terms energy: -182.979466 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -462.879417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.879417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879417 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -142.158 Base-Backbone interact. energy: -1.403 local terms energy: -172.781872 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -376.563639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.563639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.563639 (E_RNA) where: Base-Base interactions energy: -226.849 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.833 local terms energy: -148.881317 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -23.273 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -337.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.844021 (E_RNA) where: Base-Base interactions energy: -201.282 where: short stacking energy: -86.015 Base-Backbone interact. energy: 0.058 local terms energy: -136.619609 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.471 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -180.680350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.680350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.680350 (E_RNA) where: Base-Base interactions energy: -80.826 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.692 local terms energy: -99.162084 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -10.716 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -711.084326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.084326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.084326 (E_RNA) where: Base-Base interactions energy: -492.322 where: short stacking energy: -205.418 Base-Backbone interact. energy: 0.293 local terms energy: -219.054797 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -31.429 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -693.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.492799 (E_RNA) where: Base-Base interactions energy: -482.236 where: short stacking energy: -203.879 Base-Backbone interact. energy: -3.331 local terms energy: -207.926097 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -675.005271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.005271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005271 (E_RNA) where: Base-Base interactions energy: -466.221 where: short stacking energy: -197.470 Base-Backbone interact. energy: -1.380 local terms energy: -207.404648 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -609.205637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205637 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -191.168 Base-Backbone interact. energy: -0.240 local terms energy: -210.323072 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -559.374398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374398 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.861 local terms energy: -186.984134 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -462.593224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593224 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -128.399 Base-Backbone interact. energy: 0.929 local terms energy: -164.219679 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -448.712416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712416 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.287 local terms energy: -161.903338 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.568 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -389.077406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.077406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.077406 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.384 local terms energy: -157.598319 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -303.533401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.533401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.533401 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.771 local terms energy: -138.711006 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -5.953 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -194.591274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.591274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.591274 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.420 local terms energy: -127.577206 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -699.859005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.859005 (E_RNA) where: Base-Base interactions energy: -485.202 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.297 local terms energy: -214.360141 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -686.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.680116 (E_RNA) where: Base-Base interactions energy: -477.168 where: short stacking energy: -199.700 Base-Backbone interact. energy: -0.764 local terms energy: -208.748132 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -650.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.620248 (E_RNA) where: Base-Base interactions energy: -454.684 where: short stacking energy: -177.858 Base-Backbone interact. energy: -3.181 local terms energy: -192.755333 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -617.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395335 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.339 local terms energy: -215.602497 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -574.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579501 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -190.249 Base-Backbone interact. energy: -0.292 local terms energy: -188.251884 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -24.382 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -479.531262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.531262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531262 (E_RNA) where: Base-Base interactions energy: -309.414 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.521 local terms energy: -169.596955 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -440.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894741 (E_RNA) where: Base-Base interactions energy: -279.700 where: short stacking energy: -126.361 Base-Backbone interact. energy: -1.789 local terms energy: -159.405992 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -382.983645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.983645 (E_RNA) where: Base-Base interactions energy: -217.059 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.478 local terms energy: -165.446541 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -204.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.481750 (E_RNA) where: Base-Base interactions energy: -85.092 where: short stacking energy: -64.733 Base-Backbone interact. energy: 1.001 local terms energy: -120.391175 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -176.688288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.688288 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -47.735 Base-Backbone interact. energy: -0.688 local terms energy: -121.281069 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 3.986 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -705.206976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.206976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.206976 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -206.874 Base-Backbone interact. energy: -1.531 local terms energy: -220.115129 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -684.698879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.698879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.698879 (E_RNA) where: Base-Base interactions energy: -473.759 where: short stacking energy: -212.594 Base-Backbone interact. energy: -0.762 local terms energy: -210.178234 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -665.060251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.060251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.060251 (E_RNA) where: Base-Base interactions energy: -462.453 where: short stacking energy: -198.636 Base-Backbone interact. energy: -3.404 local terms energy: -199.203954 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -56.433 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -616.793043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.793043 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -197.600 Base-Backbone interact. energy: 0.988 local terms energy: -201.600480 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -556.448604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448604 (E_RNA) where: Base-Base interactions energy: -358.744 where: short stacking energy: -155.134 Base-Backbone interact. energy: -1.443 local terms energy: -196.261448 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -43.915 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -514.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430826 (E_RNA) where: Base-Base interactions energy: -348.810 where: short stacking energy: -147.273 Base-Backbone interact. energy: -1.207 local terms energy: -164.413802 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -458.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.908897 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.724 local terms energy: -175.195231 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -382.603378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.603378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.603378 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -107.112 Base-Backbone interact. energy: -2.039 local terms energy: -156.298974 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -17.337 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -193.952276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.952276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.952276 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -73.585 Base-Backbone interact. energy: 0.141 local terms energy: -113.046285 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -0.038 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: 259 Temperature: 1.350000 Total energy: -195.077583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.077583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.077583 (E_RNA) where: Base-Base interactions energy: -78.044 where: short stacking energy: -58.086 Base-Backbone interact. energy: 1.270 local terms energy: -118.303509 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -723.927535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.927535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.927535 (E_RNA) where: Base-Base interactions energy: -503.462 where: short stacking energy: -209.710 Base-Backbone interact. energy: -1.342 local terms energy: -219.123224 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -679.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890140 (E_RNA) where: Base-Base interactions energy: -471.893 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.029 local terms energy: -207.967769 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -619.515860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.515860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.515860 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -188.298 Base-Backbone interact. energy: -0.237 local terms energy: -204.169731 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -642.696297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.696297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.696297 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.734 local terms energy: -202.636137 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -576.178252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.178252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178252 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.305 local terms energy: -195.030504 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.770 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -514.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675248 (E_RNA) where: Base-Base interactions energy: -341.433 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.619 local terms energy: -172.623909 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -465.994869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.994869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994869 (E_RNA) where: Base-Base interactions energy: -304.218 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.684 local terms energy: -161.093671 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -392.632500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632500 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -111.235 Base-Backbone interact. energy: -1.058 local terms energy: -152.949356 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -212.253303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.253303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.253303 (E_RNA) where: Base-Base interactions energy: -108.747 where: short stacking energy: -66.534 Base-Backbone interact. energy: -1.451 local terms energy: -102.055248 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -198.855754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855754 (E_RNA) where: Base-Base interactions energy: -76.577 where: short stacking energy: -76.114 Base-Backbone interact. energy: 1.883 local terms energy: -124.161715 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -710.687638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.687638 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -214.614 Base-Backbone interact. energy: 1.419 local terms energy: -225.611086 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -60.553 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: 261 Temperature: 0.950000 Total energy: -695.104263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.104263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.104263 (E_RNA) where: Base-Base interactions energy: -479.417 where: short stacking energy: -205.299 Base-Backbone interact. energy: -0.798 local terms energy: -214.889589 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -640.440981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.440981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.440981 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -201.711 Base-Backbone interact. energy: 0.915 local terms energy: -213.003335 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -651.641270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.641270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.641270 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -188.675 Base-Backbone interact. energy: -1.465 local terms energy: -213.881926 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.151298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151298 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -189.697 Base-Backbone interact. energy: -0.915 local terms energy: -179.945907 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -491.803474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.803474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803474 (E_RNA) where: Base-Base interactions energy: -327.345 where: short stacking energy: -146.931 Base-Backbone interact. energy: 0.420 local terms energy: -164.878642 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -32.077 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: 261 Temperature: 1.200000 Total energy: -465.853975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.853975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853975 (E_RNA) where: Base-Base interactions energy: -299.191 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.811 local terms energy: -165.851400 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -30.051 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -404.593394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.593394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.593394 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -100.626 Base-Backbone interact. energy: -1.012 local terms energy: -144.914358 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -13.789 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -213.224721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.224721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.224721 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.085 local terms energy: -120.201279 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -190.425732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.425732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.425732 (E_RNA) where: Base-Base interactions energy: -61.189 where: short stacking energy: -59.965 Base-Backbone interact. energy: -1.150 local terms energy: -128.086304 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -703.587500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.587500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587500 (E_RNA) where: Base-Base interactions energy: -488.850 where: short stacking energy: -212.611 Base-Backbone interact. energy: 0.877 local terms energy: -215.614896 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -682.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.959571 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.984 local terms energy: -204.869122 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -656.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.662482 (E_RNA) where: Base-Base interactions energy: -460.764 where: short stacking energy: -193.999 Base-Backbone interact. energy: -1.036 local terms energy: -194.862759 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -602.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457467 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.335 local terms energy: -188.986710 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -539.858880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858880 (E_RNA) where: Base-Base interactions energy: -360.070 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.701 local terms energy: -179.087664 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.336 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -541.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.602943 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.427 local terms energy: -175.878669 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -453.554307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554307 (E_RNA) where: Base-Base interactions energy: -287.438 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.779 local terms energy: -165.337680 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.162 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -370.520232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.520232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520232 (E_RNA) where: Base-Base interactions energy: -211.450 where: short stacking energy: -104.584 Base-Backbone interact. energy: -2.001 local terms energy: -157.069143 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -262.853696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.853696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.853696 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -79.697 Base-Backbone interact. energy: 2.489 local terms energy: -118.512718 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -182.649252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.649252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.649252 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.328 local terms energy: -109.813560 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -717.403295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.403295 (E_RNA) where: Base-Base interactions energy: -491.786 where: short stacking energy: -213.792 Base-Backbone interact. energy: 0.465 local terms energy: -226.082422 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -669.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.968151 (E_RNA) where: Base-Base interactions energy: -445.133 where: short stacking energy: -194.473 Base-Backbone interact. energy: -0.656 local terms energy: -224.179140 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -59.632 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -682.357927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.357927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.357927 (E_RNA) where: Base-Base interactions energy: -471.229 where: short stacking energy: -209.737 Base-Backbone interact. energy: -0.734 local terms energy: -210.394609 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -614.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.802960 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.961 local terms energy: -198.999557 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -50.024 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -554.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288498 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -157.754 Base-Backbone interact. energy: -1.065 local terms energy: -180.321808 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -526.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793417 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -168.620 Base-Backbone interact. energy: 0.286 local terms energy: -174.802472 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -425.343720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.343720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.343720 (E_RNA) where: Base-Base interactions energy: -260.629 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.758 local terms energy: -163.956792 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -382.268877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.268877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268877 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.726 local terms energy: -151.283188 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -237.993685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.993685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.993685 (E_RNA) where: Base-Base interactions energy: -97.598 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.863 local terms energy: -139.533012 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -179.320550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.320550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.320550 (E_RNA) where: Base-Base interactions energy: -66.281 where: short stacking energy: -59.645 Base-Backbone interact. energy: -1.086 local terms energy: -111.953508 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: 4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -705.596704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.596704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.596704 (E_RNA) where: Base-Base interactions energy: -486.550 where: short stacking energy: -211.937 Base-Backbone interact. energy: -0.920 local terms energy: -218.126359 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -62.424 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -676.202726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.202726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.202726 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -209.474 Base-Backbone interact. energy: -0.288 local terms energy: -221.808173 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -636.618027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.618027 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -209.080 Base-Backbone interact. energy: -0.234 local terms energy: -192.786232 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -643.784582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.784582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.784582 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -184.978 Base-Backbone interact. energy: -2.758 local terms energy: -212.070112 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -542.062089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062089 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.556 local terms energy: -188.873205 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -547.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901577 (E_RNA) where: Base-Base interactions energy: -361.553 where: short stacking energy: -164.596 Base-Backbone interact. energy: -1.001 local terms energy: -185.347385 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -405.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.280285 (E_RNA) where: Base-Base interactions energy: -247.996 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.991 local terms energy: -156.292547 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -385.217574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217574 (E_RNA) where: Base-Base interactions energy: -210.574 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.329 local terms energy: -174.313961 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -218.470009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.470009 (E_RNA) where: Base-Base interactions energy: -93.894 where: short stacking energy: -70.162 Base-Backbone interact. energy: 0.439 local terms energy: -125.015419 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -179.952978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.952978 (E_RNA) where: Base-Base interactions energy: -75.059 where: short stacking energy: -63.026 Base-Backbone interact. energy: 3.095 local terms energy: -107.988691 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -712.317964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.317964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.317964 (E_RNA) where: Base-Base interactions energy: -502.316 where: short stacking energy: -201.602 Base-Backbone interact. energy: -0.707 local terms energy: -209.294831 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -685.074650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.074650 (E_RNA) where: Base-Base interactions energy: -481.459 where: short stacking energy: -207.849 Base-Backbone interact. energy: -0.359 local terms energy: -203.256491 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -53.895 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -639.825584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.825584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.825584 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -193.657 Base-Backbone interact. energy: -0.262 local terms energy: -209.141878 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -640.594103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.594103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.594103 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -183.904 Base-Backbone interact. energy: -0.994 local terms energy: -210.495836 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -555.630605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630605 (E_RNA) where: Base-Base interactions energy: -369.708 where: short stacking energy: -170.406 Base-Backbone interact. energy: 0.725 local terms energy: -186.647789 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -547.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.385435 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -162.578 Base-Backbone interact. energy: 1.594 local terms energy: -192.277169 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -379.835538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.835538 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -112.358 Base-Backbone interact. energy: 1.430 local terms energy: -149.752363 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -23.271 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: 265 Temperature: 1.250000 Total energy: -366.454948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.454948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.454948 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.298 local terms energy: -142.487491 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -199.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.624649 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -55.059 Base-Backbone interact. energy: 0.297 local terms energy: -142.215967 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -184.412515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412515 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.122 local terms energy: -120.305723 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -710.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.692373 (E_RNA) where: Base-Base interactions energy: -495.046 where: short stacking energy: -194.024 Base-Backbone interact. energy: -0.587 local terms energy: -215.059282 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.017 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -673.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.035880 (E_RNA) where: Base-Base interactions energy: -466.358 where: short stacking energy: -206.941 Base-Backbone interact. energy: -0.087 local terms energy: -206.591307 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -665.404074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.404074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.404074 (E_RNA) where: Base-Base interactions energy: -452.275 where: short stacking energy: -198.235 Base-Backbone interact. energy: -1.191 local terms energy: -211.938144 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -609.977545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.977545 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -197.994 Base-Backbone interact. energy: -1.507 local terms energy: -186.194184 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -568.221922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221922 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -161.129 Base-Backbone interact. energy: 1.085 local terms energy: -186.463445 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -548.790421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790421 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.442 local terms energy: -189.053622 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -399.532327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.532327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.532327 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.179 local terms energy: -157.832227 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -369.878385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.878385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.878385 (E_RNA) where: Base-Base interactions energy: -226.359 where: short stacking energy: -110.507 Base-Backbone interact. energy: 3.890 local terms energy: -147.408553 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -16.852 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -249.358612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.358612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.358612 (E_RNA) where: Base-Base interactions energy: -106.189 where: short stacking energy: -71.903 Base-Backbone interact. energy: -1.815 local terms energy: -141.355399 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -197.236758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.236758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.236758 (E_RNA) where: Base-Base interactions energy: -75.094 where: short stacking energy: -48.504 Base-Backbone interact. energy: -1.238 local terms energy: -120.905173 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -708.559394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.559394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.559394 (E_RNA) where: Base-Base interactions energy: -484.506 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.841 local terms energy: -223.211397 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -60.807 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -680.013740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.013740 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -192.625 Base-Backbone interact. energy: -0.112 local terms energy: -217.356073 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -59.722 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -666.461084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.461084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.461084 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -192.753 Base-Backbone interact. energy: -0.408 local terms energy: -213.096070 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -622.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.085883 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -184.306 Base-Backbone interact. energy: -0.866 local terms energy: -204.585967 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -574.449297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.449297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449297 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -161.711 Base-Backbone interact. energy: -1.052 local terms energy: -187.621876 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.509 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -540.619404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.619404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619404 (E_RNA) where: Base-Base interactions energy: -346.882 where: short stacking energy: -154.922 Base-Backbone interact. energy: 1.562 local terms energy: -195.299295 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -369.272948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.272948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272948 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.740 local terms energy: -148.515580 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -358.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.684897 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -94.946 Base-Backbone interact. energy: -1.535 local terms energy: -154.305825 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -15.343 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -229.095160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.095160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.095160 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -57.245 Base-Backbone interact. energy: -0.969 local terms energy: -117.475264 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -184.803517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803517 (E_RNA) where: Base-Base interactions energy: -71.059 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.531 local terms energy: -113.213010 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -1.784 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -710.971646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.971646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.971646 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -211.456 Base-Backbone interact. energy: -1.965 local terms energy: -229.622893 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -681.338873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.338873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.338873 (E_RNA) where: Base-Base interactions energy: -468.539 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.579 local terms energy: -212.221136 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -659.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.057681 (E_RNA) where: Base-Base interactions energy: -446.940 where: short stacking energy: -197.851 Base-Backbone interact. energy: -0.877 local terms energy: -211.240007 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -599.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482712 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -195.229 Base-Backbone interact. energy: 1.979 local terms energy: -208.473744 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -60.892 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.173528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173528 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.438 local terms energy: -204.415993 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -52.906 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -552.269226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269226 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -167.111 Base-Backbone interact. energy: 0.333 local terms energy: -192.427750 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -41.858 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -386.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.907021 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -115.446 Base-Backbone interact. energy: -1.019 local terms energy: -152.995221 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -333.476641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.476641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.476641 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -107.350 Base-Backbone interact. energy: 0.923 local terms energy: -129.871921 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -201.898984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.898984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898984 (E_RNA) where: Base-Base interactions energy: -97.267 where: short stacking energy: -71.984 Base-Backbone interact. energy: 1.060 local terms energy: -105.691949 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -202.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.574817 (E_RNA) where: Base-Base interactions energy: -73.315 where: short stacking energy: -62.637 Base-Backbone interact. energy: -2.459 local terms energy: -126.801148 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -8.043 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -719.610587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.610587 (E_RNA) where: Base-Base interactions energy: -489.177 where: short stacking energy: -205.563 Base-Backbone interact. energy: -0.574 local terms energy: -229.859311 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -655.505248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.505248 (E_RNA) where: Base-Base interactions energy: -457.173 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.446 local terms energy: -197.886618 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -663.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.317531 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -194.188 Base-Backbone interact. energy: -1.804 local terms energy: -214.591878 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -612.921127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.921127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921127 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -201.447 Base-Backbone interact. energy: 0.083 local terms energy: -199.996082 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -58.639 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: 269 Temperature: 1.100000 Total energy: -589.260194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260194 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -192.109 Base-Backbone interact. energy: -1.128 local terms energy: -186.416146 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -545.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083836 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.333 local terms energy: -181.530709 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -411.987606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.987606 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -124.828 Base-Backbone interact. energy: 3.316 local terms energy: -170.682402 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -27.371 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -349.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.122053 (E_RNA) where: Base-Base interactions energy: -194.095 where: short stacking energy: -89.451 Base-Backbone interact. energy: 3.315 local terms energy: -158.341305 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -193.010202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.010202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.010202 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -66.570 Base-Backbone interact. energy: -1.552 local terms energy: -117.579235 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: 5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -185.973394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.973394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.973394 (E_RNA) where: Base-Base interactions energy: -74.124 where: short stacking energy: -38.743 Base-Backbone interact. energy: -2.057 local terms energy: -109.792526 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -723.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.521470 (E_RNA) where: Base-Base interactions energy: -496.914 where: short stacking energy: -210.622 Base-Backbone interact. energy: -1.422 local terms energy: -225.185494 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -694.265454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.265454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.265454 (E_RNA) where: Base-Base interactions energy: -466.395 where: short stacking energy: -217.233 Base-Backbone interact. energy: -0.301 local terms energy: -227.569039 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -627.778399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.778399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.778399 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.247 local terms energy: -209.801738 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -638.594679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594679 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -188.451 Base-Backbone interact. energy: 1.097 local terms energy: -189.619436 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -563.508051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508051 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.209 local terms energy: -196.082129 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -31.528 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -556.235954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.235954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235954 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.335 local terms energy: -191.813082 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -44.213 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -406.397200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.397200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.397200 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -122.474 Base-Backbone interact. energy: 3.012 local terms energy: -161.207892 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -353.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.407211 (E_RNA) where: Base-Base interactions energy: -212.427 where: short stacking energy: -110.802 Base-Backbone interact. energy: 2.951 local terms energy: -143.931602 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -219.685780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.685780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.685780 (E_RNA) where: Base-Base interactions energy: -96.989 where: short stacking energy: -91.130 Base-Backbone interact. energy: 1.935 local terms energy: -124.632083 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -236.208086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.208086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.208086 (E_RNA) where: Base-Base interactions energy: -119.101 where: short stacking energy: -79.291 Base-Backbone interact. energy: 0.316 local terms energy: -117.423037 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -711.917970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.917970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.917970 (E_RNA) where: Base-Base interactions energy: -501.078 where: short stacking energy: -203.958 Base-Backbone interact. energy: 0.729 local terms energy: -211.569236 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -698.795687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.795687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.795687 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -202.901 Base-Backbone interact. energy: -0.575 local terms energy: -215.886868 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -656.968062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.968062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.968062 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -207.438 Base-Backbone interact. energy: -0.621 local terms energy: -211.386390 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -636.949149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.949149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.949149 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -183.405 Base-Backbone interact. energy: -0.186 local terms energy: -211.443161 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -55.234 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -630.271374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.271374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.271374 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -200.373 Base-Backbone interact. energy: -0.266 local terms energy: -210.413077 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -31.238 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -546.342547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342547 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.145 local terms energy: -184.824907 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -393.465678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.465678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.465678 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.728 local terms energy: -163.992534 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -23.957 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: 271 Temperature: 1.250000 Total energy: -334.285799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.285799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.285799 (E_RNA) where: Base-Base interactions energy: -197.793 where: short stacking energy: -107.143 Base-Backbone interact. energy: 2.799 local terms energy: -139.292374 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -224.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544660 (E_RNA) where: Base-Base interactions energy: -97.791 where: short stacking energy: -66.742 Base-Backbone interact. energy: 2.808 local terms energy: -129.561428 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -170.753473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.753473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.753473 (E_RNA) where: Base-Base interactions energy: -67.555 where: short stacking energy: -57.016 Base-Backbone interact. energy: 2.813 local terms energy: -106.011367 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: 12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -713.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.155329 (E_RNA) where: Base-Base interactions energy: -506.583 where: short stacking energy: -185.495 Base-Backbone interact. energy: -1.642 local terms energy: -204.930903 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -671.550190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.550190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.550190 (E_RNA) where: Base-Base interactions energy: -462.700 where: short stacking energy: -201.449 Base-Backbone interact. energy: -1.033 local terms energy: -207.816945 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -28.130 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -627.648412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.648412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.648412 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -199.613 Base-Backbone interact. energy: -0.052 local terms energy: -214.334780 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -640.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.969758 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -189.846 Base-Backbone interact. energy: -0.452 local terms energy: -196.202804 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -52.140 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.685038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685038 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.672 local terms energy: -192.787659 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -542.601202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601202 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.312 local terms energy: -184.496013 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.135 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -355.755723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.755723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755723 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -112.100 Base-Backbone interact. energy: -1.003 local terms energy: -140.206399 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -374.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.542578 (E_RNA) where: Base-Base interactions energy: -230.226 where: short stacking energy: -121.842 Base-Backbone interact. energy: 0.005 local terms energy: -144.321750 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -211.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.347500 (E_RNA) where: Base-Base interactions energy: -90.710 where: short stacking energy: -54.378 Base-Backbone interact. energy: -1.105 local terms energy: -119.532409 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -187.556988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.556988 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -62.113 Base-Backbone interact. energy: -2.864 local terms energy: -101.920808 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: 1.661 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -717.819151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.819151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.819151 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -204.041 Base-Backbone interact. energy: -1.447 local terms energy: -207.867235 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -646.072723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.072723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.072723 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -205.545 Base-Backbone interact. energy: -0.817 local terms energy: -223.105130 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -27.828 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -687.717738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.717738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.717738 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -198.233 Base-Backbone interact. energy: -1.315 local terms energy: -215.964138 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -32.804 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -663.327685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.327685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.327685 (E_RNA) where: Base-Base interactions energy: -467.542 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.951 local terms energy: -194.834625 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -606.240553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240553 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -194.694 Base-Backbone interact. energy: -1.038 local terms energy: -213.203761 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -542.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274960 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -153.632 Base-Backbone interact. energy: 0.082 local terms energy: -192.882259 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.198 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -354.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.603042 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -120.735 Base-Backbone interact. energy: 1.180 local terms energy: -140.584656 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -377.632086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.632086 (E_RNA) where: Base-Base interactions energy: -225.169 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.493 local terms energy: -151.970228 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -252.118908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.118908 (E_RNA) where: Base-Base interactions energy: -104.856 where: short stacking energy: -75.885 Base-Backbone interact. energy: 0.735 local terms energy: -147.997948 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -7.277 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -175.728251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.728251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.728251 (E_RNA) where: Base-Base interactions energy: -60.708 where: short stacking energy: -56.101 Base-Backbone interact. energy: 2.231 local terms energy: -117.250870 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -714.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529169 (E_RNA) where: Base-Base interactions energy: -482.881 where: short stacking energy: -212.150 Base-Backbone interact. energy: 2.010 local terms energy: -233.658055 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -64.065 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -667.964882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.964882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.964882 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -211.365 Base-Backbone interact. energy: -0.144 local terms energy: -226.358790 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -660.668056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.668056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.668056 (E_RNA) where: Base-Base interactions energy: -456.956 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.341 local terms energy: -203.370538 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -30.941 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -656.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.881107 (E_RNA) where: Base-Base interactions energy: -452.505 where: short stacking energy: -204.371 Base-Backbone interact. energy: -0.279 local terms energy: -204.096636 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -608.645401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.645401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.645401 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.093 local terms energy: -196.907054 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -53.996 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -540.931921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931921 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.658 local terms energy: -183.573380 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -356.688695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.688695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.688695 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -101.359 Base-Backbone interact. energy: -1.592 local terms energy: -146.001760 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -12.155 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -382.081609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.081609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081609 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -97.474 Base-Backbone interact. energy: 0.630 local terms energy: -141.776691 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -274.528107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.528107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.528107 (E_RNA) where: Base-Base interactions energy: -139.718 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.502 local terms energy: -134.308407 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -181.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.471037 (E_RNA) where: Base-Base interactions energy: -53.311 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.626 local terms energy: -127.534875 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 0.685 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -725.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.857864 (E_RNA) where: Base-Base interactions energy: -501.606 where: short stacking energy: -210.843 Base-Backbone interact. energy: -1.701 local terms energy: -222.551094 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -62.490 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: 275 Temperature: 0.950000 Total energy: -676.965200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.965200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.965200 (E_RNA) where: Base-Base interactions energy: -455.031 where: short stacking energy: -206.585 Base-Backbone interact. energy: -0.608 local terms energy: -221.326975 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -631.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.665388 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -205.197 Base-Backbone interact. energy: -0.901 local terms energy: -193.889032 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -651.133934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.133934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133934 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -182.590 Base-Backbone interact. energy: -0.798 local terms energy: -206.151229 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -584.828515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828515 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.506 local terms energy: -199.908376 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -539.769060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769060 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.137 local terms energy: -189.791324 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -344.417627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.417627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.417627 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -110.719 Base-Backbone interact. energy: -1.171 local terms energy: -144.534195 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -18.157 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -375.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.496434 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -119.860 Base-Backbone interact. energy: 0.124 local terms energy: -139.809820 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -281.832902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.832902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.832902 (E_RNA) where: Base-Base interactions energy: -140.821 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.424 local terms energy: -140.587330 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -187.025028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.025028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.025028 (E_RNA) where: Base-Base interactions energy: -78.508 where: short stacking energy: -41.943 Base-Backbone interact. energy: 0.445 local terms energy: -108.961241 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: 9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -714.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.744015 (E_RNA) where: Base-Base interactions energy: -489.408 where: short stacking energy: -206.042 Base-Backbone interact. energy: -0.568 local terms energy: -224.768040 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -672.308305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.308305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.308305 (E_RNA) where: Base-Base interactions energy: -467.367 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.685 local terms energy: -204.255993 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -55.064 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -668.266763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.266763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.266763 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -189.953 Base-Backbone interact. energy: -1.559 local terms energy: -205.888821 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -613.693575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693575 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -174.815 Base-Backbone interact. energy: -1.059 local terms energy: -207.507201 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -48.804 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.827580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827580 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.640 local terms energy: -192.103686 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -544.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391565 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -171.004 Base-Backbone interact. energy: 1.501 local terms energy: -189.464713 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -43.841 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -387.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.521373 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -110.700 Base-Backbone interact. energy: -1.241 local terms energy: -155.801724 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -313.683077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.683077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683077 (E_RNA) where: Base-Base interactions energy: -184.642 where: short stacking energy: -97.279 Base-Backbone interact. energy: 0.182 local terms energy: -129.223735 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -269.287598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.287598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.287598 (E_RNA) where: Base-Base interactions energy: -146.029 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.551 local terms energy: -122.707604 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -183.229148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.229148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.229148 (E_RNA) where: Base-Base interactions energy: -86.174 where: short stacking energy: -52.881 Base-Backbone interact. energy: 0.140 local terms energy: -97.196048 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -728.889473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.889473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.889473 (E_RNA) where: Base-Base interactions energy: -508.856 where: short stacking energy: -223.951 Base-Backbone interact. energy: -0.619 local terms energy: -219.413997 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -677.221584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.221584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.221584 (E_RNA) where: Base-Base interactions energy: -464.880 where: short stacking energy: -202.494 Base-Backbone interact. energy: -1.358 local terms energy: -210.983636 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -653.227629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.227629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.227629 (E_RNA) where: Base-Base interactions energy: -456.129 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.831 local terms energy: -196.267815 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -52.326 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -610.196461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196461 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -197.477 Base-Backbone interact. energy: 3.861 local terms energy: -188.503559 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -605.786215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786215 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -197.940 Base-Backbone interact. energy: -0.311 local terms energy: -196.422076 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -53.085 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.700196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700196 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.912 local terms energy: -178.841935 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -388.936764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936764 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -108.499 Base-Backbone interact. energy: 2.610 local terms energy: -141.494151 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -355.866632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866632 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -100.914 Base-Backbone interact. energy: 1.381 local terms energy: -144.428160 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -261.087557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.087557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.087557 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -70.922 Base-Backbone interact. energy: 0.127 local terms energy: -135.771541 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -187.878257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.878257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.878257 (E_RNA) where: Base-Base interactions energy: -78.112 where: short stacking energy: -45.333 Base-Backbone interact. energy: -0.677 local terms energy: -109.089365 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -2.156 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -728.317604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.317604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.317604 (E_RNA) where: Base-Base interactions energy: -506.449 where: short stacking energy: -223.803 Base-Backbone interact. energy: -0.961 local terms energy: -220.907670 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -682.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.379443 (E_RNA) where: Base-Base interactions energy: -467.214 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.179 local terms energy: -214.986712 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -648.847074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.847074 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.462 local terms energy: -211.415644 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -51.941 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: 278 Temperature: 1.050000 Total energy: -613.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.521988 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -180.998 Base-Backbone interact. energy: -0.083 local terms energy: -199.321232 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -57.467 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -573.788349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788349 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.092 local terms energy: -198.422731 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -31.603 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -591.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789135 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.024 local terms energy: -205.010417 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -51.563 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: 278 Temperature: 1.200000 Total energy: -390.893027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893027 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -116.669 Base-Backbone interact. energy: 0.214 local terms energy: -143.032594 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -364.161219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.161219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.161219 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.716 local terms energy: -157.650934 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -264.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.932513 (E_RNA) where: Base-Base interactions energy: -140.177 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.152 local terms energy: -124.603983 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -187.950098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.950098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.950098 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -57.007 Base-Backbone interact. energy: 0.824 local terms energy: -115.524593 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -713.425967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.425967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.425967 (E_RNA) where: Base-Base interactions energy: -489.882 where: short stacking energy: -215.557 Base-Backbone interact. energy: -1.901 local terms energy: -221.643868 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -691.814000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.814000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.814000 (E_RNA) where: Base-Base interactions energy: -478.569 where: short stacking energy: -199.226 Base-Backbone interact. energy: -1.287 local terms energy: -211.958321 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -660.562311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.562311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.562311 (E_RNA) where: Base-Base interactions energy: -457.965 where: short stacking energy: -189.673 Base-Backbone interact. energy: -1.547 local terms energy: -201.049761 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -612.137255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137255 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -194.761 Base-Backbone interact. energy: -0.654 local terms energy: -220.559425 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -55.536 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -552.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546099 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -155.034 Base-Backbone interact. energy: -1.262 local terms energy: -175.131922 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -41.225 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.876500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876500 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -164.703 Base-Backbone interact. energy: 0.396 local terms energy: -182.596113 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -386.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690892 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -109.960 Base-Backbone interact. energy: 0.067 local terms energy: -164.952840 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.571 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -394.884529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.884529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.884529 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -122.998 Base-Backbone interact. energy: -0.042 local terms energy: -148.932448 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -273.219488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.219488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.219488 (E_RNA) where: Base-Base interactions energy: -154.134 where: short stacking energy: -76.217 Base-Backbone interact. energy: -1.511 local terms energy: -117.574060 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -182.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.989372 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -40.390 Base-Backbone interact. energy: -0.429 local terms energy: -120.636869 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -713.033920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.033920 (E_RNA) where: Base-Base interactions energy: -493.205 where: short stacking energy: -214.215 Base-Backbone interact. energy: -0.405 local terms energy: -219.423381 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -67.021 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -688.076621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.076621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.076621 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -205.332 Base-Backbone interact. energy: -1.045 local terms energy: -225.957990 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -61.274 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -639.621060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.621060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.621060 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.760 local terms energy: -196.346851 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -614.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.865996 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.382 local terms energy: -212.559862 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -601.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298219 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -183.526 Base-Backbone interact. energy: 2.239 local terms energy: -198.619633 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.795 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -550.016948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.016948 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -160.839 Base-Backbone interact. energy: 0.871 local terms energy: -199.592471 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -53.727 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: 280 Temperature: 1.200000 Total energy: -384.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.352576 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -109.607 Base-Backbone interact. energy: -1.036 local terms energy: -166.168916 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -20.615 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -380.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099152 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.870 local terms energy: -141.013485 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -261.691409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.691409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.691409 (E_RNA) where: Base-Base interactions energy: -131.429 where: short stacking energy: -71.511 Base-Backbone interact. energy: 0.286 local terms energy: -130.548724 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -172.605606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.605606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.605606 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -42.262 Base-Backbone interact. energy: 0.268 local terms energy: -112.961455 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: 9.679 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -711.811024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.811024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.811024 (E_RNA) where: Base-Base interactions energy: -493.893 where: short stacking energy: -212.237 Base-Backbone interact. energy: -1.172 local terms energy: -216.745860 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -681.072921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.072921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.072921 (E_RNA) where: Base-Base interactions energy: -478.777 where: short stacking energy: -197.749 Base-Backbone interact. energy: -0.316 local terms energy: -201.979542 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -55.579 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -649.716325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.716325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716325 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -176.297 Base-Backbone interact. energy: -2.109 local terms energy: -194.547058 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -601.388397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388397 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.224 local terms energy: -209.437550 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -49.574 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -554.597867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597867 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.904 local terms energy: -172.151571 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.278836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278836 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -161.526 Base-Backbone interact. energy: -1.063 local terms energy: -193.858193 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -364.542106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.542106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.542106 (E_RNA) where: Base-Base interactions energy: -210.796 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.420 local terms energy: -153.326284 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -382.270319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270319 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -117.591 Base-Backbone interact. energy: -1.223 local terms energy: -133.456152 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -22.268 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -294.247318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247318 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -77.467 Base-Backbone interact. energy: -1.584 local terms energy: -144.205183 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -5.734 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -188.710422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.710422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.710422 (E_RNA) where: Base-Base interactions energy: -68.185 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.462 local terms energy: -120.063669 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: 6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -722.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.664930 (E_RNA) where: Base-Base interactions energy: -506.506 where: short stacking energy: -220.167 Base-Backbone interact. energy: -0.981 local terms energy: -215.177613 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -683.648478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.648478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.648478 (E_RNA) where: Base-Base interactions energy: -473.750 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.922 local terms energy: -208.976155 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -667.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.556723 (E_RNA) where: Base-Base interactions energy: -460.073 where: short stacking energy: -197.521 Base-Backbone interact. energy: -0.503 local terms energy: -206.980165 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -610.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459334 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -190.419 Base-Backbone interact. energy: -1.161 local terms energy: -208.405995 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -54.768 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: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -566.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420455 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.190 local terms energy: -195.547916 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -558.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360229 (E_RNA) where: Base-Base interactions energy: -374.939 where: short stacking energy: -163.747 Base-Backbone interact. energy: 0.680 local terms energy: -184.101907 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -392.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.527015 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -114.253 Base-Backbone interact. energy: 1.195 local terms energy: -153.897064 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -364.692088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.692088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.692088 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.550 local terms energy: -161.715866 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -277.258293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.258293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.258293 (E_RNA) where: Base-Base interactions energy: -138.684 where: short stacking energy: -78.667 Base-Backbone interact. energy: 2.173 local terms energy: -140.746362 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -193.119230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.119230 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.794 local terms energy: -123.942005 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -2.837 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -716.471092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.471092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.471092 (E_RNA) where: Base-Base interactions energy: -481.162 where: short stacking energy: -202.817 Base-Backbone interact. energy: -0.590 local terms energy: -234.719273 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -680.275289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.275289 (E_RNA) where: Base-Base interactions energy: -467.049 where: short stacking energy: -193.994 Base-Backbone interact. energy: -1.029 local terms energy: -212.197241 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -665.236497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.236497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236497 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.737 local terms energy: -202.841887 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -623.399116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.399116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.399116 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -186.697 Base-Backbone interact. energy: -1.073 local terms energy: -192.733894 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -49.597 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -587.128512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128512 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.667 local terms energy: -203.870761 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -537.512089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.512089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512089 (E_RNA) where: Base-Base interactions energy: -369.189 where: short stacking energy: -152.556 Base-Backbone interact. energy: 1.296 local terms energy: -169.618872 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -422.728053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.728053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.728053 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -121.982 Base-Backbone interact. energy: 1.101 local terms energy: -164.339592 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -376.341264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.341264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.341264 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.482 local terms energy: -164.342564 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -248.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.473546 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -85.402 Base-Backbone interact. energy: 0.146 local terms energy: -123.215465 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -9.843 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: 283 Temperature: 1.350000 Total energy: -188.478267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478267 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -56.022 Base-Backbone interact. energy: -1.649 local terms energy: -119.085159 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -711.417480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.417480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.417480 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -219.541 Base-Backbone interact. energy: 1.683 local terms energy: -220.204384 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -672.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.314827 (E_RNA) where: Base-Base interactions energy: -453.661 where: short stacking energy: -198.347 Base-Backbone interact. energy: -0.527 local terms energy: -218.126985 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -57.416 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -647.464304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.464304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.464304 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -192.391 Base-Backbone interact. energy: -0.297 local terms energy: -205.402704 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -51.872 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889428 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -185.575 Base-Backbone interact. energy: 0.495 local terms energy: -189.045878 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -41.165 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722855 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.163 local terms energy: -198.160843 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -554.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.730688 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -182.421 Base-Backbone interact. energy: -0.660 local terms energy: -170.266099 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -22.424 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -406.428120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.428120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.428120 (E_RNA) where: Base-Base interactions energy: -235.495 where: short stacking energy: -121.416 Base-Backbone interact. energy: -1.441 local terms energy: -169.491393 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -349.695174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695174 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -97.284 Base-Backbone interact. energy: -1.267 local terms energy: -140.368198 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -8.659 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -238.622919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.622919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.622919 (E_RNA) where: Base-Base interactions energy: -110.978 where: short stacking energy: -89.071 Base-Backbone interact. energy: -1.084 local terms energy: -126.560713 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -6.975 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -233.220839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.220839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220839 (E_RNA) where: Base-Base interactions energy: -122.261 where: short stacking energy: -60.552 Base-Backbone interact. energy: 1.902 local terms energy: -112.862703 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 1.085 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -712.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.961877 (E_RNA) where: Base-Base interactions energy: -491.371 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.750 local terms energy: -220.841037 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -679.030783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.030783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.030783 (E_RNA) where: Base-Base interactions energy: -465.103 where: short stacking energy: -192.480 Base-Backbone interact. energy: -1.031 local terms energy: -212.897308 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -56.978 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -664.238731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.238731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.238731 (E_RNA) where: Base-Base interactions energy: -468.538 where: short stacking energy: -203.203 Base-Backbone interact. energy: -0.720 local terms energy: -194.980539 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.797253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797253 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.117 local terms energy: -199.408752 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -585.709462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709462 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -171.828 Base-Backbone interact. energy: -1.867 local terms energy: -194.562971 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -40.993 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -532.473948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473948 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -140.153 Base-Backbone interact. energy: -1.325 local terms energy: -183.136666 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -28.790 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -414.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.738036 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.368 local terms energy: -162.398370 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -15.613 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -358.824239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.824239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.824239 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -123.075 Base-Backbone interact. energy: 0.613 local terms energy: -138.882857 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -197.465978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.465978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.465978 (E_RNA) where: Base-Base interactions energy: -80.740 where: short stacking energy: -71.716 Base-Backbone interact. energy: 0.440 local terms energy: -117.165362 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -207.181395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.181395 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -62.420 Base-Backbone interact. energy: 1.520 local terms energy: -117.343608 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 5.852 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -716.385509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.385509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.385509 (E_RNA) where: Base-Base interactions energy: -496.433 where: short stacking energy: -220.948 Base-Backbone interact. energy: -0.776 local terms energy: -219.176800 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -66.145 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -683.873288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.873288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.873288 (E_RNA) where: Base-Base interactions energy: -474.070 where: short stacking energy: -210.480 Base-Backbone interact. energy: -0.530 local terms energy: -209.272540 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -60.649 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -670.832611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.832611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832611 (E_RNA) where: Base-Base interactions energy: -475.972 where: short stacking energy: -194.974 Base-Backbone interact. energy: 0.904 local terms energy: -195.764541 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -54.169 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -594.605066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605066 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -191.814 Base-Backbone interact. energy: -0.177 local terms energy: -204.050925 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -57.838 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -594.535668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535668 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.900 local terms energy: -191.686974 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.708836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.708836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708836 (E_RNA) where: Base-Base interactions energy: -392.038 where: short stacking energy: -179.810 Base-Backbone interact. energy: -0.161 local terms energy: -185.509815 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -43.812 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: 286 Temperature: 1.200000 Total energy: -393.828511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.828511 (E_RNA) where: Base-Base interactions energy: -238.900 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.166 local terms energy: -154.762431 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -412.665710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.665710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.665710 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -121.421 Base-Backbone interact. energy: 1.073 local terms energy: -140.791024 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -197.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.686730 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -49.504 Base-Backbone interact. energy: -0.785 local terms energy: -127.290438 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -1.867 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: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -190.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.994047 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.471 local terms energy: -110.725952 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 0.535 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -712.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.899300 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -215.306 Base-Backbone interact. energy: -1.222 local terms energy: -219.720474 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -686.569552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.569552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.569552 (E_RNA) where: Base-Base interactions energy: -470.354 where: short stacking energy: -209.962 Base-Backbone interact. energy: -0.408 local terms energy: -215.807171 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -657.083511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.083511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.083511 (E_RNA) where: Base-Base interactions energy: -462.779 where: short stacking energy: -190.215 Base-Backbone interact. energy: -1.445 local terms energy: -192.859808 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -631.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.233150 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.464 local terms energy: -214.124753 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -58.302 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -566.129924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129924 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -172.629 Base-Backbone interact. energy: -1.611 local terms energy: -188.081170 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.270752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270752 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.832 local terms energy: -205.314901 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -55.600 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -376.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.491961 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -112.926 Base-Backbone interact. energy: -1.634 local terms energy: -155.651766 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -383.984378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.984378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.984378 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.137 local terms energy: -157.659219 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -16.955 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -201.976661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.976661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.976661 (E_RNA) where: Base-Base interactions energy: -65.444 where: short stacking energy: -44.417 Base-Backbone interact. energy: -0.293 local terms energy: -136.239607 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -0.896 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -228.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.938379 (E_RNA) where: Base-Base interactions energy: -81.954 where: short stacking energy: -73.966 Base-Backbone interact. energy: 1.098 local terms energy: -148.081980 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -698.960146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.960146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.960146 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -210.753 Base-Backbone interact. energy: -0.966 local terms energy: -205.039849 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -28.534 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -698.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.988462 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -206.137 Base-Backbone interact. energy: -2.824 local terms energy: -218.930996 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -61.067 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -658.323791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.323791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.323791 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -194.302 Base-Backbone interact. energy: -2.215 local terms energy: -201.641868 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -50.268 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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -620.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.963907 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.585 local terms energy: -207.404318 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -38.054 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -582.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316276 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.048 local terms energy: -185.133940 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -542.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156495 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -174.537 Base-Backbone interact. energy: 0.351 local terms energy: -181.606174 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -366.649759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.649759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.649759 (E_RNA) where: Base-Base interactions energy: -224.059 where: short stacking energy: -115.732 Base-Backbone interact. energy: 0.761 local terms energy: -143.351637 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -393.719167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.719167 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.385 local terms energy: -154.168971 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -203.584032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.584032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.584032 (E_RNA) where: Base-Base interactions energy: -86.025 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.713 local terms energy: -116.846183 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -7.768 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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -190.219494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219494 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.788 local terms energy: -124.255548 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -0.466 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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -699.321504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.321504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.321504 (E_RNA) where: Base-Base interactions energy: -479.627 where: short stacking energy: -196.029 Base-Backbone interact. energy: -2.085 local terms energy: -217.609570 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -713.219089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.219089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.219089 (E_RNA) where: Base-Base interactions energy: -487.442 where: short stacking energy: -202.350 Base-Backbone interact. energy: -1.240 local terms energy: -224.537173 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -58.523 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: 289 Temperature: 1.000000 Total energy: -658.173068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.173068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.173068 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -182.958 Base-Backbone interact. energy: -2.057 local terms energy: -208.703802 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592728 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -188.950 Base-Backbone interact. energy: 0.215 local terms energy: -201.202395 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -562.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808454 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.507 local terms energy: -175.587082 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -48.336 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -534.501759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.501759 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.498 local terms energy: -182.635214 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.833 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: 289 Temperature: 1.200000 Total energy: -341.512220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.512220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.512220 (E_RNA) where: Base-Base interactions energy: -199.741 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.885 local terms energy: -140.886446 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -387.318294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318294 (E_RNA) where: Base-Base interactions energy: -240.070 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.360 local terms energy: -146.888144 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -187.155410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.155410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.155410 (E_RNA) where: Base-Base interactions energy: -78.684 where: short stacking energy: -42.441 Base-Backbone interact. energy: 0.830 local terms energy: -109.302045 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 2.964 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -169.952563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.952563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.952563 (E_RNA) where: Base-Base interactions energy: -45.110 where: short stacking energy: -43.017 Base-Backbone interact. energy: -1.298 local terms energy: -123.544789 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -3.718 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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -726.207865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.207865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.207865 (E_RNA) where: Base-Base interactions energy: -514.536 where: short stacking energy: -222.484 Base-Backbone interact. energy: 0.113 local terms energy: -211.785235 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -678.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820345 (E_RNA) where: Base-Base interactions energy: -480.686 where: short stacking energy: -194.549 Base-Backbone interact. energy: -1.274 local terms energy: -196.860411 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -649.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.065101 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -186.508 Base-Backbone interact. energy: 0.046 local terms energy: -197.781305 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -32.858 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: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -623.140704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.140704 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -208.428 Base-Backbone interact. energy: -0.879 local terms energy: -196.980183 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -555.529487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529487 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.395 local terms energy: -186.261328 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.085 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -538.840718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840718 (E_RNA) where: Base-Base interactions energy: -354.819 where: short stacking energy: -166.741 Base-Backbone interact. energy: 1.211 local terms energy: -185.233316 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -40.049 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -394.557664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.557664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.557664 (E_RNA) where: Base-Base interactions energy: -250.140 where: short stacking energy: -123.665 Base-Backbone interact. energy: 5.047 local terms energy: -149.464297 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -305.292644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.292644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.292644 (E_RNA) where: Base-Base interactions energy: -167.497 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.020 local terms energy: -137.776298 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -13.499 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -211.474684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474684 (E_RNA) where: Base-Base interactions energy: -90.520 where: short stacking energy: -76.461 Base-Backbone interact. energy: -0.726 local terms energy: -120.228855 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -181.531812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.531812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.531812 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.549 local terms energy: -132.069785 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: 5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -719.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.962818 (E_RNA) where: Base-Base interactions energy: -493.561 where: short stacking energy: -199.898 Base-Backbone interact. energy: 0.658 local terms energy: -227.060268 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -709.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.993945 (E_RNA) where: Base-Base interactions energy: -487.063 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.367 local terms energy: -222.563949 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -60.597 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -645.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.447554 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -193.630 Base-Backbone interact. energy: -1.657 local terms energy: -208.718897 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -51.458 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -621.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905906 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -185.947 Base-Backbone interact. energy: -0.085 local terms energy: -220.247718 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -58.195 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -552.149378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149378 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -162.750 Base-Backbone interact. energy: -1.157 local terms energy: -186.428229 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -46.580 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -549.729578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729578 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.626 local terms energy: -185.686446 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -391.211763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.211763 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -104.943 Base-Backbone interact. energy: -1.299 local terms energy: -161.171398 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -227.469450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.469450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.469450 (E_RNA) where: Base-Base interactions energy: -102.953 where: short stacking energy: -52.102 Base-Backbone interact. energy: -1.144 local terms energy: -123.373259 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -266.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399389 (E_RNA) where: Base-Base interactions energy: -128.891 where: short stacking energy: -77.958 Base-Backbone interact. energy: -1.535 local terms energy: -135.973112 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -5.138 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: 291 Temperature: 1.350000 Total energy: -181.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.155677 (E_RNA) where: Base-Base interactions energy: -54.989 where: short stacking energy: -55.267 Base-Backbone interact. energy: 1.150 local terms energy: -127.316038 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -735.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.907672 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -214.254 Base-Backbone interact. energy: -1.728 local terms energy: -234.814884 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -29.151 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -685.561682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.561682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.561682 (E_RNA) where: Base-Base interactions energy: -465.805 where: short stacking energy: -205.159 Base-Backbone interact. energy: -0.489 local terms energy: -219.268083 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -650.566631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.566631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.566631 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -187.185 Base-Backbone interact. energy: 1.858 local terms energy: -202.494023 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -54.132 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -603.314390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314390 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -184.011 Base-Backbone interact. energy: -1.327 local terms energy: -201.305325 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -54.535 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.938767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938767 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -167.841 Base-Backbone interact. energy: -1.198 local terms energy: -201.585593 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -547.114595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114595 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.144 local terms energy: -183.149829 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -46.868 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -383.747788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.747788 (E_RNA) where: Base-Base interactions energy: -217.755 where: short stacking energy: -105.284 Base-Backbone interact. energy: -2.096 local terms energy: -163.896766 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -212.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.842716 (E_RNA) where: Base-Base interactions energy: -77.500 where: short stacking energy: -77.500 Base-Backbone interact. energy: 3.283 local terms energy: -138.626487 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -282.703740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.703740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703740 (E_RNA) where: Base-Base interactions energy: -146.942 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.749 local terms energy: -135.012236 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -7.139 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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -193.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.484254 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.427 local terms energy: -124.322108 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -718.504137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.504137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.504137 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -203.882 Base-Backbone interact. energy: -1.017 local terms energy: -219.349041 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -680.729576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.729576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.729576 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -201.820 Base-Backbone interact. energy: -0.103 local terms energy: -216.807604 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -668.685853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.685853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.685853 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -201.367 Base-Backbone interact. energy: -0.446 local terms energy: -208.620248 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -55.571 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -606.962887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962887 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -188.747 Base-Backbone interact. energy: -1.000 local terms energy: -189.383691 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -49.823 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -598.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235348 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.915 local terms energy: -187.025105 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -543.940528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940528 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -165.788 Base-Backbone interact. energy: 1.235 local terms energy: -191.483973 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.260 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -387.188005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188005 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -112.479 Base-Backbone interact. energy: -1.300 local terms energy: -166.537727 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -291.528796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.528796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.528796 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -84.333 Base-Backbone interact. energy: -2.732 local terms energy: -132.362686 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -223.567985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.567985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567985 (E_RNA) where: Base-Base interactions energy: -101.493 where: short stacking energy: -67.711 Base-Backbone interact. energy: 1.273 local terms energy: -123.347906 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -190.551831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.551831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.551831 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -55.980 Base-Backbone interact. energy: 0.431 local terms energy: -125.044957 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -5.511 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -712.942812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.942812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.942812 (E_RNA) where: Base-Base interactions energy: -501.361 where: short stacking energy: -207.910 Base-Backbone interact. energy: -1.096 local terms energy: -210.485694 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -701.106726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.106726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.106726 (E_RNA) where: Base-Base interactions energy: -477.737 where: short stacking energy: -213.564 Base-Backbone interact. energy: -0.777 local terms energy: -222.592610 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -653.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.033894 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -195.419 Base-Backbone interact. energy: -0.892 local terms energy: -196.645694 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.493 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -608.365630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365630 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.286 local terms energy: -204.825956 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300952 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.113 local terms energy: -191.782574 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602377 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -178.188 Base-Backbone interact. energy: 3.180 local terms energy: -189.603353 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -393.444285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444285 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -124.204 Base-Backbone interact. energy: 3.096 local terms energy: -165.890374 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -306.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278658 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -85.219 Base-Backbone interact. energy: 4.062 local terms energy: -142.710979 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -201.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.981499 (E_RNA) where: Base-Base interactions energy: -90.268 where: short stacking energy: -84.644 Base-Backbone interact. energy: -1.068 local terms energy: -110.645634 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -3.805 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -176.834146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.834146 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.057 local terms energy: -105.163974 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: 6.663 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -720.410632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.410632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.410632 (E_RNA) where: Base-Base interactions energy: -498.606 where: short stacking energy: -212.081 Base-Backbone interact. energy: -0.780 local terms energy: -221.024651 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -696.795923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.795923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.795923 (E_RNA) where: Base-Base interactions energy: -472.014 where: short stacking energy: -201.348 Base-Backbone interact. energy: -3.177 local terms energy: -221.604675 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -24.305 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -657.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.630812 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -184.336 Base-Backbone interact. energy: -0.200 local terms energy: -218.210132 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -54.040 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: 295 Temperature: 1.050000 Total energy: -608.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063901 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -171.253 Base-Backbone interact. energy: -1.353 local terms energy: -188.841394 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -556.560264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560264 (E_RNA) where: Base-Base interactions energy: -362.272 where: short stacking energy: -171.196 Base-Backbone interact. energy: 0.194 local terms energy: -194.482328 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -540.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817528 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -167.432 Base-Backbone interact. energy: 0.255 local terms energy: -177.432426 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -338.203334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.203334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.203334 (E_RNA) where: Base-Base interactions energy: -181.368 where: short stacking energy: -87.210 Base-Backbone interact. energy: -1.139 local terms energy: -155.696707 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -295.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.846815 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.676 local terms energy: -135.571337 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -6.924 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -191.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.628979 (E_RNA) where: Base-Base interactions energy: -70.341 where: short stacking energy: -59.384 Base-Backbone interact. energy: 0.783 local terms energy: -122.070763 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -185.527368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.527368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.527368 (E_RNA) where: Base-Base interactions energy: -88.054 where: short stacking energy: -77.559 Base-Backbone interact. energy: 0.081 local terms energy: -97.554221 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -700.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.044448 (E_RNA) where: Base-Base interactions energy: -482.575 where: short stacking energy: -215.415 Base-Backbone interact. energy: -0.848 local terms energy: -216.621162 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -705.356849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.356849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.356849 (E_RNA) where: Base-Base interactions energy: -483.078 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.417 local terms energy: -221.861930 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -651.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.135857 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -187.655 Base-Backbone interact. energy: 0.935 local terms energy: -207.180857 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -595.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173758 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.268 local terms energy: -205.910515 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.733 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -566.655715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655715 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -177.147 Base-Backbone interact. energy: -0.958 local terms energy: -203.819965 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.698 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: 296 Temperature: 1.150000 Total energy: -546.240152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240152 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -157.857 Base-Backbone interact. energy: -2.096 local terms energy: -178.292456 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -42.305 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -337.087182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.087182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087182 (E_RNA) where: Base-Base interactions energy: -206.804 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.796 local terms energy: -129.487436 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -16.174 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -291.968214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.968214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.968214 (E_RNA) where: Base-Base interactions energy: -163.359 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.461 local terms energy: -128.148388 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -193.617782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.617782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.617782 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -55.193 Base-Backbone interact. energy: 0.790 local terms energy: -117.722039 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -184.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.174483 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -52.549 Base-Backbone interact. energy: -1.503 local terms energy: -117.932016 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -709.113786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.113786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.113786 (E_RNA) where: Base-Base interactions energy: -489.998 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.520 local terms energy: -218.596186 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -672.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.169303 (E_RNA) where: Base-Base interactions energy: -458.652 where: short stacking energy: -192.671 Base-Backbone interact. energy: -1.331 local terms energy: -212.186748 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -57.952 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -680.662598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.662598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.662598 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -186.882 Base-Backbone interact. energy: -2.052 local terms energy: -206.489095 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -618.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803828 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -179.504 Base-Backbone interact. energy: -0.178 local terms energy: -209.384855 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -49.776 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -565.163601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163601 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.669 local terms energy: -181.999169 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -40.713 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.512357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.512357 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -159.685 Base-Backbone interact. energy: 0.280 local terms energy: -171.012677 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -36.384 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -331.126756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.126756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.126756 (E_RNA) where: Base-Base interactions energy: -172.435 where: short stacking energy: -96.589 Base-Backbone interact. energy: 0.250 local terms energy: -158.942556 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -290.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.347228 (E_RNA) where: Base-Base interactions energy: -160.868 where: short stacking energy: -90.909 Base-Backbone interact. energy: 1.761 local terms energy: -131.239869 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -188.379564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.379564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.379564 (E_RNA) where: Base-Base interactions energy: -56.773 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.401 local terms energy: -131.205514 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -182.840940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.840940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.840940 (E_RNA) where: Base-Base interactions energy: -68.593 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.390 local terms energy: -113.858250 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -705.948596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.948596 (E_RNA) where: Base-Base interactions energy: -479.002 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.415 local terms energy: -226.531398 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -60.251 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: 298 Temperature: 0.950000 Total energy: -668.287446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.287446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.287446 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -184.639 Base-Backbone interact. energy: 1.082 local terms energy: -207.677041 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -27.588 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -697.473137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.473137 (E_RNA) where: Base-Base interactions energy: -479.094 where: short stacking energy: -208.210 Base-Backbone interact. energy: 0.151 local terms energy: -218.530721 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -606.069684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069684 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.929 local terms energy: -203.701919 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -56.080 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -557.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910817 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.230 local terms energy: -185.825296 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -542.199507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199507 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.439 local terms energy: -178.007678 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -43.633 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -323.611088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.611088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.611088 (E_RNA) where: Base-Base interactions energy: -171.760 where: short stacking energy: -95.610 Base-Backbone interact. energy: -1.226 local terms energy: -150.625944 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -287.759389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.759389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.759389 (E_RNA) where: Base-Base interactions energy: -150.251 where: short stacking energy: -89.489 Base-Backbone interact. energy: -1.385 local terms energy: -136.123964 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -17.296 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -218.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702379 (E_RNA) where: Base-Base interactions energy: -106.325 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.583 local terms energy: -111.794043 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: 8.497 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -193.989394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989394 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.526 local terms energy: -117.932057 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 2.061 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -693.755395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.755395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755395 (E_RNA) where: Base-Base interactions energy: -474.757 where: short stacking energy: -209.238 Base-Backbone interact. energy: -0.790 local terms energy: -218.208369 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -709.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.593430 (E_RNA) where: Base-Base interactions energy: -503.044 where: short stacking energy: -215.009 Base-Backbone interact. energy: -0.529 local terms energy: -206.020246 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -664.388217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.388217 (E_RNA) where: Base-Base interactions energy: -461.027 where: short stacking energy: -187.450 Base-Backbone interact. energy: -1.251 local terms energy: -202.110179 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -609.449706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449706 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -172.115 Base-Backbone interact. energy: -1.352 local terms energy: -200.731776 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -555.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843614 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.494 local terms energy: -176.792198 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.120783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120783 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -179.604 Base-Backbone interact. energy: -0.644 local terms energy: -194.724987 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -335.871034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871034 (E_RNA) where: Base-Base interactions energy: -181.393 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.020 local terms energy: -154.458094 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -295.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293096 (E_RNA) where: Base-Base interactions energy: -151.299 where: short stacking energy: -87.646 Base-Backbone interact. energy: 1.773 local terms energy: -145.767714 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -1.810 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -204.063689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.063689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.063689 (E_RNA) where: Base-Base interactions energy: -76.876 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.691 local terms energy: -126.496558 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -10.128 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -190.215685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.215685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.215685 (E_RNA) where: Base-Base interactions energy: -75.429 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.332 local terms energy: -114.454324 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: 0.832 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -716.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.074937 (E_RNA) where: Base-Base interactions energy: -489.826 where: short stacking energy: -204.886 Base-Backbone interact. energy: -1.200 local terms energy: -225.049212 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -59.738 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -697.579770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.579770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.579770 (E_RNA) where: Base-Base interactions energy: -461.217 where: short stacking energy: -205.386 Base-Backbone interact. energy: -0.354 local terms energy: -236.009188 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -37.919 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -667.939415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.939415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.939415 (E_RNA) where: Base-Base interactions energy: -466.769 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.421 local terms energy: -200.748850 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -617.034213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.034213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034213 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -175.767 Base-Backbone interact. energy: -0.827 local terms energy: -198.496768 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -605.506537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506537 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.195 local terms energy: -199.898939 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -58.328 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.557667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557667 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -181.947 Base-Backbone interact. energy: -0.080 local terms energy: -181.889425 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -410.029442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.029442 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.335 local terms energy: -169.428254 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -285.790399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.790399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790399 (E_RNA) where: Base-Base interactions energy: -146.934 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.206 local terms energy: -138.650427 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -12.326 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -182.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.960484 (E_RNA) where: Base-Base interactions energy: -73.697 where: short stacking energy: -71.521 Base-Backbone interact. energy: 3.060 local terms energy: -112.323607 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -188.585233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.585233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.585233 (E_RNA) where: Base-Base interactions energy: -87.621 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.239 local terms energy: -100.725278 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 2.374 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -730.046082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.046082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.046082 (E_RNA) where: Base-Base interactions energy: -506.411 where: short stacking energy: -213.763 Base-Backbone interact. energy: -0.921 local terms energy: -222.713435 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -689.833244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.833244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.833244 (E_RNA) where: Base-Base interactions energy: -468.822 where: short stacking energy: -218.242 Base-Backbone interact. energy: -0.356 local terms energy: -220.655207 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -677.505086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.505086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.505086 (E_RNA) where: Base-Base interactions energy: -480.111 where: short stacking energy: -202.153 Base-Backbone interact. energy: 0.136 local terms energy: -197.530776 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -20.323 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -630.166109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.166109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.166109 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -196.390 Base-Backbone interact. energy: -0.679 local terms energy: -209.443365 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -600.688211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688211 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -185.961 Base-Backbone interact. energy: -0.519 local terms energy: -201.693852 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -558.393403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393403 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -169.371 Base-Backbone interact. energy: -1.577 local terms energy: -198.472093 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -52.131 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -394.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367538 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -127.637 Base-Backbone interact. energy: 0.795 local terms energy: -152.145003 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -283.747905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.747905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747905 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -86.449 Base-Backbone interact. energy: -1.827 local terms energy: -127.495330 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -213.040642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040642 (E_RNA) where: Base-Base interactions energy: -77.296 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.659 local terms energy: -135.085615 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -184.904026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.904026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904026 (E_RNA) where: Base-Base interactions energy: -73.451 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.988 local terms energy: -110.464339 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -726.503585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.503585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.503585 (E_RNA) where: Base-Base interactions energy: -502.927 where: short stacking energy: -213.209 Base-Backbone interact. energy: -1.047 local terms energy: -222.529516 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -676.553110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.553110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.553110 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -206.331 Base-Backbone interact. energy: -0.086 local terms energy: -218.904123 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -662.091291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.091291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.091291 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -197.846 Base-Backbone interact. energy: -0.327 local terms energy: -214.111247 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -27.150 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -616.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.277675 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -202.226 Base-Backbone interact. energy: 0.012 local terms energy: -190.427431 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -615.264574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.264574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264574 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.803 local terms energy: -205.621700 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -563.880341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880341 (E_RNA) where: Base-Base interactions energy: -384.297 where: short stacking energy: -193.605 Base-Backbone interact. energy: 2.140 local terms energy: -181.722736 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -54.164 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -393.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.050311 (E_RNA) where: Base-Base interactions energy: -238.214 where: short stacking energy: -102.380 Base-Backbone interact. energy: -2.222 local terms energy: -152.614608 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -290.682080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.682080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.682080 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -86.035 Base-Backbone interact. energy: 0.569 local terms energy: -138.555600 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -12.709 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -225.075525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.075525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075525 (E_RNA) where: Base-Base interactions energy: -84.471 where: short stacking energy: -59.035 Base-Backbone interact. energy: -1.462 local terms energy: -139.142413 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -186.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548586 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -57.008 Base-Backbone interact. energy: -0.289 local terms energy: -113.839645 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -705.007387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.007387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.007387 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -188.832 Base-Backbone interact. energy: -0.546 local terms energy: -224.789699 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -692.911628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.911628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.911628 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -211.499 Base-Backbone interact. energy: 0.593 local terms energy: -224.571658 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -662.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.725591 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -198.999 Base-Backbone interact. energy: 0.375 local terms energy: -221.883269 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -623.728676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.728676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728676 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.249 local terms energy: -198.074040 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -47.420 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: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -595.769198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769198 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -177.295 Base-Backbone interact. energy: -0.169 local terms energy: -198.752868 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -558.469384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469384 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.645 local terms energy: -206.154874 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -52.998 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -406.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.770202 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -119.661 Base-Backbone interact. energy: -1.754 local terms energy: -155.935291 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -292.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.461912 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -78.976 Base-Backbone interact. energy: 3.655 local terms energy: -134.331591 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -194.314467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314467 (E_RNA) where: Base-Base interactions energy: -69.390 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.245 local terms energy: -124.679079 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -190.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008231 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -58.853 Base-Backbone interact. energy: 1.234 local terms energy: -120.317601 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -704.007224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.007224 (E_RNA) where: Base-Base interactions energy: -478.799 where: short stacking energy: -189.228 Base-Backbone interact. energy: 0.367 local terms energy: -225.575413 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -35.549 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -675.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.552178 (E_RNA) where: Base-Base interactions energy: -457.163 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.704 local terms energy: -217.684711 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -57.192 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -675.882737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.882737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.882737 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -206.248 Base-Backbone interact. energy: -1.056 local terms energy: -208.483379 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -650.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.347553 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -203.902 Base-Backbone interact. energy: -0.345 local terms energy: -223.880235 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -61.652 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -595.392431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392431 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -181.199 Base-Backbone interact. energy: -0.313 local terms energy: -190.847170 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -50.678 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -544.507796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507796 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -172.695 Base-Backbone interact. energy: 1.428 local terms energy: -177.773956 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -394.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.544100 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -117.151 Base-Backbone interact. energy: 0.719 local terms energy: -143.306081 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -306.350857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.350857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350857 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -92.278 Base-Backbone interact. energy: 1.887 local terms energy: -134.442752 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -193.427910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.427910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.427910 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -59.466 Base-Backbone interact. energy: 1.350 local terms energy: -127.988383 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: 1.084 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -182.082001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.082001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.082001 (E_RNA) where: Base-Base interactions energy: -65.131 where: short stacking energy: -59.228 Base-Backbone interact. energy: 1.060 local terms energy: -118.010355 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -714.933935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.933935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.933935 (E_RNA) where: Base-Base interactions energy: -487.709 where: short stacking energy: -205.355 Base-Backbone interact. energy: -2.945 local terms energy: -224.280308 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -700.200711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.200711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.200711 (E_RNA) where: Base-Base interactions energy: -478.489 where: short stacking energy: -218.565 Base-Backbone interact. energy: 1.643 local terms energy: -223.354438 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -63.802 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -690.401708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.401708 (E_RNA) where: Base-Base interactions energy: -471.531 where: short stacking energy: -195.623 Base-Backbone interact. energy: -1.769 local terms energy: -217.101661 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -623.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.464149 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -199.136 Base-Backbone interact. energy: -0.330 local terms energy: -198.822882 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -57.184 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -595.749535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749535 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.530 local terms energy: -209.502955 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -57.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.043857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043857 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -191.322 Base-Backbone interact. energy: -0.196 local terms energy: -207.588118 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -395.719895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.719895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719895 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.666 local terms energy: -155.840511 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -303.365672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.365672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.365672 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -104.231 Base-Backbone interact. energy: 1.735 local terms energy: -139.317113 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -17.340 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -206.606519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.606519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.606519 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -62.508 Base-Backbone interact. energy: 0.206 local terms energy: -121.822584 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -226.831295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.831295 (E_RNA) where: Base-Base interactions energy: -89.473 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.541 local terms energy: -136.817180 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -720.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.245807 (E_RNA) where: Base-Base interactions energy: -503.842 where: short stacking energy: -203.177 Base-Backbone interact. energy: -0.683 local terms energy: -215.720410 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -678.899764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.899764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.899764 (E_RNA) where: Base-Base interactions energy: -467.142 where: short stacking energy: -215.943 Base-Backbone interact. energy: -0.814 local terms energy: -210.943668 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -684.971104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.971104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.971104 (E_RNA) where: Base-Base interactions energy: -471.676 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.612 local terms energy: -212.682704 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -617.379294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.379294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379294 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -180.849 Base-Backbone interact. energy: -1.053 local terms energy: -207.549448 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171361 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.352 local terms energy: -194.679938 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.160946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160946 (E_RNA) where: Base-Base interactions energy: -372.659 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.374 local terms energy: -198.127438 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -48.212 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -417.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.824333 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.216 local terms energy: -171.875885 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -20.533 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -340.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.134143 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -101.553 Base-Backbone interact. energy: 0.834 local terms energy: -131.194411 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -22.596 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -215.525063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.525063 (E_RNA) where: Base-Base interactions energy: -71.838 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.233 local terms energy: -143.453975 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -207.313035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.313035 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -54.308 Base-Backbone interact. energy: 0.729 local terms energy: -135.966925 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: 7.077 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -723.197082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.197082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.197082 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -219.886 Base-Backbone interact. energy: -1.275 local terms energy: -214.914505 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -700.171509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.171509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.171509 (E_RNA) where: Base-Base interactions energy: -480.026 where: short stacking energy: -205.837 Base-Backbone interact. energy: 1.440 local terms energy: -221.584850 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -663.012341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.012341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.012341 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -201.315 Base-Backbone interact. energy: -0.446 local terms energy: -221.664383 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -61.800 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -618.454756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.454756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.454756 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -198.702 Base-Backbone interact. energy: -0.238 local terms energy: -196.317232 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -56.729 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -590.795833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795833 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -165.502 Base-Backbone interact. energy: 0.962 local terms energy: -203.897424 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -585.530984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530984 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -182.474 Base-Backbone interact. energy: -1.707 local terms energy: -199.650167 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -55.550 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -393.294984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.294984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.294984 (E_RNA) where: Base-Base interactions energy: -242.951 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.531 local terms energy: -149.812826 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -320.873283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.873283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873283 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.602 local terms energy: -145.909196 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -211.850833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.850833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.850833 (E_RNA) where: Base-Base interactions energy: -87.476 where: short stacking energy: -64.965 Base-Backbone interact. energy: -1.053 local terms energy: -123.321834 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -190.621532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.621532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.621532 (E_RNA) where: Base-Base interactions energy: -74.935 where: short stacking energy: -68.572 Base-Backbone interact. energy: -1.683 local terms energy: -114.003286 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -708.823102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.823102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.823102 (E_RNA) where: Base-Base interactions energy: -477.198 where: short stacking energy: -209.688 Base-Backbone interact. energy: -1.634 local terms energy: -229.990937 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -65.359 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -689.771208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.771208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.771208 (E_RNA) where: Base-Base interactions energy: -468.077 where: short stacking energy: -203.734 Base-Backbone interact. energy: -1.791 local terms energy: -219.904093 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -658.661175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.661175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.661175 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -192.108 Base-Backbone interact. energy: -1.296 local terms energy: -209.092457 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -627.695091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.695091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.695091 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -193.601 Base-Backbone interact. energy: -0.461 local terms energy: -201.167922 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -55.157 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.222021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222021 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.032 local terms energy: -196.651683 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -596.765467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765467 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -178.992 Base-Backbone interact. energy: -1.141 local terms energy: -197.760750 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -407.218886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.218886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.218886 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.647 local terms energy: -160.711765 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -347.330564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.330564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330564 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.592 local terms energy: -153.930508 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -199.037810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.037810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037810 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -44.245 Base-Backbone interact. energy: -0.277 local terms energy: -124.077349 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: 9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -178.899241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.899241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.899241 (E_RNA) where: Base-Base interactions energy: -58.260 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.235 local terms energy: -120.403441 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: 7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -706.788023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.788023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.788023 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -213.359 Base-Backbone interact. energy: -0.688 local terms energy: -224.693491 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -688.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.723685 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -200.649 Base-Backbone interact. energy: -0.899 local terms energy: -209.817265 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -52.074 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -657.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.228849 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -206.330 Base-Backbone interact. energy: -0.466 local terms energy: -196.273947 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -644.267497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.267497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.267497 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -175.708 Base-Backbone interact. energy: -1.146 local terms energy: -212.497571 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -596.334861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334861 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.619 local terms energy: -199.911394 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.859 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -555.736247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736247 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.806 local terms energy: -193.927256 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -429.835866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.835866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.835866 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.924 local terms energy: -162.964848 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -331.100776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.100776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.100776 (E_RNA) where: Base-Base interactions energy: -174.083 where: short stacking energy: -89.451 Base-Backbone interact. energy: -2.101 local terms energy: -154.916711 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -18.229 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -215.657796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.657796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657796 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.794 local terms energy: -120.878529 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: 1.131 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -169.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.087716 (E_RNA) where: Base-Base interactions energy: -37.117 where: short stacking energy: -29.384 Base-Backbone interact. energy: 1.614 local terms energy: -133.585227 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -720.334448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.334448 (E_RNA) where: Base-Base interactions energy: -503.812 where: short stacking energy: -212.335 Base-Backbone interact. energy: -0.737 local terms energy: -215.784842 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -55.196 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -665.088919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.088919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088919 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -197.346 Base-Backbone interact. energy: -0.553 local terms energy: -216.910876 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -672.473516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.473516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.473516 (E_RNA) where: Base-Base interactions energy: -464.206 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.113 local terms energy: -208.155028 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -60.210 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -645.250217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.250217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.250217 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -186.792 Base-Backbone interact. energy: -0.379 local terms energy: -202.438798 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -581.263921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263921 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -184.633 Base-Backbone interact. energy: -1.105 local terms energy: -186.397674 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -570.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191475 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -171.359 Base-Backbone interact. energy: 0.477 local terms energy: -180.626808 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -44.556 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -407.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.590231 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.708 local terms energy: -157.072093 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -301.174016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.174016 (E_RNA) where: Base-Base interactions energy: -170.486 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.614 local terms energy: -130.074299 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -10.651 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: 310 Temperature: 1.300000 Total energy: -186.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548847 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.704 local terms energy: -141.385130 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: 4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -187.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.824300 (E_RNA) where: Base-Base interactions energy: -70.584 where: short stacking energy: -37.933 Base-Backbone interact. energy: 2.392 local terms energy: -119.631745 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: 5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -708.057258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.057258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.057258 (E_RNA) where: Base-Base interactions energy: -488.883 where: short stacking energy: -214.592 Base-Backbone interact. energy: -0.947 local terms energy: -218.227975 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -692.542103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.542103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542103 (E_RNA) where: Base-Base interactions energy: -473.768 where: short stacking energy: -222.176 Base-Backbone interact. energy: -0.912 local terms energy: -217.861901 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -660.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.551635 (E_RNA) where: Base-Base interactions energy: -455.094 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.453 local terms energy: -205.003926 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -625.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.607318 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.991 local terms energy: -218.982315 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -570.162543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162543 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.673 local terms energy: -199.854038 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.122036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122036 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -173.565 Base-Backbone interact. energy: -1.446 local terms energy: -186.394521 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -46.960 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -404.796979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.796979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.796979 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -114.382 Base-Backbone interact. energy: 0.551 local terms energy: -164.810383 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -277.541604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.541604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.541604 (E_RNA) where: Base-Base interactions energy: -141.410 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.778 local terms energy: -135.353219 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -202.894719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.894719 (E_RNA) where: Base-Base interactions energy: -85.220 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.290 local terms energy: -117.385144 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -4.941 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -172.614103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.614103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.614103 (E_RNA) where: Base-Base interactions energy: -57.726 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.552 local terms energy: -114.336416 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -724.181315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.181315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.181315 (E_RNA) where: Base-Base interactions energy: -511.405 where: short stacking energy: -225.024 Base-Backbone interact. energy: -1.492 local terms energy: -211.284112 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -685.850056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.850056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850056 (E_RNA) where: Base-Base interactions energy: -467.530 where: short stacking energy: -212.985 Base-Backbone interact. energy: -0.609 local terms energy: -217.711675 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -62.356 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -657.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.548709 (E_RNA) where: Base-Base interactions energy: -455.466 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.394 local terms energy: -201.688590 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -27.803 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -638.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.470335 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -200.474 Base-Backbone interact. energy: -0.927 local terms energy: -215.315960 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -57.618 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -580.549376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549376 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.348 local terms energy: -192.278915 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -580.414225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414225 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.787 local terms energy: -188.331207 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -415.212494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.212494 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -133.098 Base-Backbone interact. energy: 0.743 local terms energy: -171.285770 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -303.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.926468 (E_RNA) where: Base-Base interactions energy: -168.221 where: short stacking energy: -79.747 Base-Backbone interact. energy: 0.714 local terms energy: -136.419027 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -205.150649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.150649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.150649 (E_RNA) where: Base-Base interactions energy: -82.305 where: short stacking energy: -65.583 Base-Backbone interact. energy: 3.682 local terms energy: -126.527384 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -173.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.785785 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -41.670 Base-Backbone interact. energy: 1.435 local terms energy: -108.985465 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -716.364479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.364479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.364479 (E_RNA) where: Base-Base interactions energy: -487.718 where: short stacking energy: -214.242 Base-Backbone interact. energy: -0.669 local terms energy: -227.977106 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -687.793042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.793042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.793042 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -204.131 Base-Backbone interact. energy: 0.782 local terms energy: -212.614345 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -56.009 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -663.703828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.703828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.703828 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -191.925 Base-Backbone interact. energy: -0.028 local terms energy: -218.557924 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -626.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.007063 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -200.960 Base-Backbone interact. energy: -0.175 local terms energy: -201.199913 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -59.629 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -563.045366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.045366 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.522 local terms energy: -197.145688 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -512.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854329 (E_RNA) where: Base-Base interactions energy: -332.633 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.793 local terms energy: -179.428218 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -378.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.690959 (E_RNA) where: Base-Base interactions energy: -225.602 where: short stacking energy: -103.778 Base-Backbone interact. energy: 0.907 local terms energy: -153.995876 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -302.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.774318 (E_RNA) where: Base-Base interactions energy: -178.906 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.947 local terms energy: -122.921220 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -186.119717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.119717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.119717 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.873 local terms energy: -123.205366 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -183.926331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.926331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.926331 (E_RNA) where: Base-Base interactions energy: -74.756 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.700 local terms energy: -108.470760 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 1.705 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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -712.433879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.433879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.433879 (E_RNA) where: Base-Base interactions energy: -488.238 where: short stacking energy: -224.398 Base-Backbone interact. energy: -0.903 local terms energy: -223.292839 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -65.537 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: 314 Temperature: 0.950000 Total energy: -659.330688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.330688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.330688 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.477 local terms energy: -214.675083 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -640.113214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.113214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.113214 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -202.230 Base-Backbone interact. energy: -0.958 local terms energy: -208.051597 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -648.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.218482 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.230 local terms energy: -218.299416 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -570.859242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859242 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -173.982 Base-Backbone interact. energy: 0.586 local terms energy: -196.708768 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -49.363 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -547.203981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203981 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -149.274 Base-Backbone interact. energy: -2.049 local terms energy: -180.894834 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -378.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.330927 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -103.434 Base-Backbone interact. energy: 0.058 local terms energy: -161.701046 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -306.256384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.256384 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -96.392 Base-Backbone interact. energy: 4.358 local terms energy: -131.044529 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -195.152479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.152479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.152479 (E_RNA) where: Base-Base interactions energy: -76.867 where: short stacking energy: -68.853 Base-Backbone interact. energy: -3.112 local terms energy: -115.173071 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -2.310 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -191.583328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.583328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.583328 (E_RNA) where: Base-Base interactions energy: -72.747 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.926 local terms energy: -117.910195 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -10.398 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -717.377799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.377799 (E_RNA) where: Base-Base interactions energy: -494.076 where: short stacking energy: -218.696 Base-Backbone interact. energy: -0.541 local terms energy: -222.761086 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -27.104 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -671.808227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.808227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.808227 (E_RNA) where: Base-Base interactions energy: -454.556 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.431 local terms energy: -216.821604 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -56.348 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -636.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.285227 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -194.806 Base-Backbone interact. energy: -0.331 local terms energy: -214.985634 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -649.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638872 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -191.005 Base-Backbone interact. energy: -0.642 local terms energy: -206.846008 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -589.367694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.367694 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -180.941 Base-Backbone interact. energy: 2.418 local terms energy: -186.378827 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.673 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -512.590679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590679 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.068 local terms energy: -176.835045 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -379.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495326 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -115.478 Base-Backbone interact. energy: -1.223 local terms energy: -143.798636 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -303.574613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.574613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.574613 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.491 local terms energy: -132.445278 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -218.412057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.412057 (E_RNA) where: Base-Base interactions energy: -94.035 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.223 local terms energy: -124.153668 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -200.971372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.971372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.971372 (E_RNA) where: Base-Base interactions energy: -98.943 where: short stacking energy: -55.384 Base-Backbone interact. energy: 0.698 local terms energy: -102.725594 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -717.979325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.979325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.979325 (E_RNA) where: Base-Base interactions energy: -508.607 where: short stacking energy: -216.598 Base-Backbone interact. energy: -0.141 local terms energy: -209.231089 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -684.117668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.117668 (E_RNA) where: Base-Base interactions energy: -464.739 where: short stacking energy: -212.836 Base-Backbone interact. energy: -0.296 local terms energy: -219.083390 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -647.908306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.908306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.908306 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.315 local terms energy: -206.831050 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -618.943310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.943310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.943310 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -194.678 Base-Backbone interact. energy: -0.864 local terms energy: -190.058673 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -599.679118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.679118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679118 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -193.551 Base-Backbone interact. energy: 7.025 local terms energy: -194.859676 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231883 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -147.819 Base-Backbone interact. energy: 2.488 local terms energy: -176.575839 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.705 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -392.841660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.841660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841660 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.838 local terms energy: -143.509291 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.560 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -337.825692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.825692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.825692 (E_RNA) where: Base-Base interactions energy: -188.408 where: short stacking energy: -114.921 Base-Backbone interact. energy: 0.902 local terms energy: -150.319939 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -230.006825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.006825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006825 (E_RNA) where: Base-Base interactions energy: -105.010 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.337 local terms energy: -124.660267 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -197.092529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.092529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.092529 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -56.783 Base-Backbone interact. energy: 0.543 local terms energy: -132.825935 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -2.159 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -722.450627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.450627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.450627 (E_RNA) where: Base-Base interactions energy: -497.003 where: short stacking energy: -205.996 Base-Backbone interact. energy: -2.086 local terms energy: -223.360883 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -60.062 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -682.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.398605 (E_RNA) where: Base-Base interactions energy: -465.380 where: short stacking energy: -205.509 Base-Backbone interact. energy: -0.461 local terms energy: -216.557950 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -633.145707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.145707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.145707 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -190.588 Base-Backbone interact. energy: -0.196 local terms energy: -209.943587 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -54.090 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -597.796874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796874 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -174.056 Base-Backbone interact. energy: 0.267 local terms energy: -189.782243 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -596.639545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639545 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -183.597 Base-Backbone interact. energy: 1.074 local terms energy: -198.953099 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -553.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613885 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -167.196 Base-Backbone interact. energy: 0.486 local terms energy: -174.541402 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.610 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -400.612032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.612032 (E_RNA) where: Base-Base interactions energy: -244.535 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.878 local terms energy: -155.198566 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -353.169209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.169209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.169209 (E_RNA) where: Base-Base interactions energy: -210.789 where: short stacking energy: -110.927 Base-Backbone interact. energy: 0.506 local terms energy: -142.886733 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -217.774132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.774132 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.233 local terms energy: -126.789987 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: 8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -200.647311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.647311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.647311 (E_RNA) where: Base-Base interactions energy: -80.731 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.486 local terms energy: -119.429675 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -712.216989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.216989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.216989 (E_RNA) where: Base-Base interactions energy: -483.788 where: short stacking energy: -199.948 Base-Backbone interact. energy: 0.375 local terms energy: -228.803195 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -682.878225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.878225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.878225 (E_RNA) where: Base-Base interactions energy: -465.584 where: short stacking energy: -202.735 Base-Backbone interact. energy: -0.167 local terms energy: -217.126667 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -644.241603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.241603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.241603 (E_RNA) where: Base-Base interactions energy: -457.997 where: short stacking energy: -184.315 Base-Backbone interact. energy: -0.265 local terms energy: -185.979757 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -651.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.755082 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -185.690 Base-Backbone interact. energy: 0.097 local terms energy: -195.987072 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.991428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991428 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.293 local terms energy: -198.866887 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.015548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015548 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -183.215 Base-Backbone interact. energy: 1.008 local terms energy: -176.842805 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -351.767979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.767979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767979 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.642 local terms energy: -153.522612 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -380.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.888444 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -127.392 Base-Backbone interact. energy: 0.818 local terms energy: -149.978246 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -222.058769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.058769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.058769 (E_RNA) where: Base-Base interactions energy: -97.897 where: short stacking energy: -54.601 Base-Backbone interact. energy: -0.546 local terms energy: -123.616400 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: 9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -202.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909556 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.331 local terms energy: -108.539043 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 1.913 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -703.358698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.358698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.358698 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -206.518 Base-Backbone interact. energy: 1.268 local terms energy: -216.876235 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -689.608646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.608646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.608646 (E_RNA) where: Base-Base interactions energy: -455.995 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.531 local terms energy: -233.082001 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -65.918 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -625.369256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.369256 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.209 local terms energy: -189.868616 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -648.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.594829 (E_RNA) where: Base-Base interactions energy: -450.426 where: short stacking energy: -197.274 Base-Backbone interact. energy: -1.094 local terms energy: -197.075020 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -577.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424467 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.295 local terms energy: -191.202174 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -47.424 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -512.788810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.788810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.788810 (E_RNA) where: Base-Base interactions energy: -330.488 where: short stacking energy: -146.828 Base-Backbone interact. energy: 0.957 local terms energy: -183.257133 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -349.620426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.620426 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -105.339 Base-Backbone interact. energy: -1.176 local terms energy: -153.491800 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -375.984994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.984994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.984994 (E_RNA) where: Base-Base interactions energy: -215.013 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.390 local terms energy: -160.581921 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -18.870 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: 319 Temperature: 1.300000 Total energy: -214.137299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.137299 (E_RNA) where: Base-Base interactions energy: -79.024 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.974 local terms energy: -134.139597 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -13.931 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -182.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.891497 (E_RNA) where: Base-Base interactions energy: -85.200 where: short stacking energy: -49.797 Base-Backbone interact. energy: 1.818 local terms energy: -99.510157 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: 13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -709.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.564116 (E_RNA) where: Base-Base interactions energy: -489.942 where: short stacking energy: -220.054 Base-Backbone interact. energy: -1.741 local terms energy: -217.880974 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -686.329935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.329935 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -199.140 Base-Backbone interact. energy: -0.048 local terms energy: -226.710873 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -59.713 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -630.747020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.747020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.747020 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -177.945 Base-Backbone interact. energy: -0.386 local terms energy: -198.602443 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -628.078103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.078103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.078103 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -178.229 Base-Backbone interact. energy: 0.353 local terms energy: -195.774375 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -572.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046942 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -171.133 Base-Backbone interact. energy: -1.312 local terms energy: -183.861575 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -511.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.412119 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -147.477 Base-Backbone interact. energy: -2.200 local terms energy: -167.361102 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -385.368874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368874 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.008 local terms energy: -157.635023 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.379 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -313.969800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.969800 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.650 local terms energy: -141.291308 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -22.144 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -212.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779986 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.270 local terms energy: -116.742694 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -216.888873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.888873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.888873 (E_RNA) where: Base-Base interactions energy: -94.755 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.278 local terms energy: -121.856055 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: 4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -716.887308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.887308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.887308 (E_RNA) where: Base-Base interactions energy: -508.090 where: short stacking energy: -205.327 Base-Backbone interact. energy: -2.124 local terms energy: -206.672670 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -58.222 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -679.727325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.727325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.727325 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.578 local terms energy: -211.622810 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -59.154 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -629.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.951157 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -186.406 Base-Backbone interact. energy: -1.116 local terms energy: -188.884095 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -31.076 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -611.367477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367477 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.477 local terms energy: -191.911958 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -47.108 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -604.606020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606020 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.360 local terms energy: -194.611297 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -542.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.429140 (E_RNA) where: Base-Base interactions energy: -354.328 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.445 local terms energy: -187.656965 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -413.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.160256 (E_RNA) where: Base-Base interactions energy: -240.145 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.160 local terms energy: -172.854822 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -28.417 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -298.886506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.886506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.886506 (E_RNA) where: Base-Base interactions energy: -152.217 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.515 local terms energy: -146.154432 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -225.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.618560 (E_RNA) where: Base-Base interactions energy: -108.841 where: short stacking energy: -57.302 Base-Backbone interact. energy: -1.260 local terms energy: -115.516966 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 0.429 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -208.043102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.043102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.043102 (E_RNA) where: Base-Base interactions energy: -91.447 where: short stacking energy: -63.348 Base-Backbone interact. energy: -1.377 local terms energy: -115.219076 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -716.317670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.317670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.317670 (E_RNA) where: Base-Base interactions energy: -494.483 where: short stacking energy: -204.359 Base-Backbone interact. energy: -2.342 local terms energy: -219.492227 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -693.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.914001 (E_RNA) where: Base-Base interactions energy: -476.063 where: short stacking energy: -201.320 Base-Backbone interact. energy: -0.324 local terms energy: -217.527587 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -632.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.335644 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -177.838 Base-Backbone interact. energy: -1.207 local terms energy: -188.196042 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -574.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393331 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.770 local terms energy: -186.704817 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -613.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.735703 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -181.883 Base-Backbone interact. energy: 1.295 local terms energy: -190.602213 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -55.270 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -564.958929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958929 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -173.322 Base-Backbone interact. energy: 1.493 local terms energy: -177.775535 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -419.890732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.890732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.890732 (E_RNA) where: Base-Base interactions energy: -254.058 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.182 local terms energy: -165.650019 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -308.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623095 (E_RNA) where: Base-Base interactions energy: -157.996 where: short stacking energy: -96.037 Base-Backbone interact. energy: -1.064 local terms energy: -149.563385 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -16.623 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -202.234316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.234316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.234316 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.442 local terms energy: -115.804918 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -198.951142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951142 (E_RNA) where: Base-Base interactions energy: -65.600 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.192 local terms energy: -133.158705 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -13.503 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -728.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.697800 (E_RNA) where: Base-Base interactions energy: -508.791 where: short stacking energy: -208.424 Base-Backbone interact. energy: -0.704 local terms energy: -219.202726 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -688.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.285877 (E_RNA) where: Base-Base interactions energy: -480.935 where: short stacking energy: -206.427 Base-Backbone interact. energy: -0.286 local terms energy: -207.064151 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -619.797682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.797682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.797682 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.533 local terms energy: -200.547544 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -644.740667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.740667 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -200.435 Base-Backbone interact. energy: 5.580 local terms energy: -199.742476 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -57.502 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -596.262260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262260 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.484 local terms energy: -192.685717 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -549.946966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946966 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -168.963 Base-Backbone interact. energy: -1.094 local terms energy: -186.134752 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -415.727061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.727061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.727061 (E_RNA) where: Base-Base interactions energy: -248.743 where: short stacking energy: -128.024 Base-Backbone interact. energy: 5.533 local terms energy: -172.517234 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -29.407 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: 323 Temperature: 1.250000 Total energy: -329.351679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.351679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351679 (E_RNA) where: Base-Base interactions energy: -188.834 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.538 local terms energy: -139.979419 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -185.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970675 (E_RNA) where: Base-Base interactions energy: -66.720 where: short stacking energy: -48.786 Base-Backbone interact. energy: 2.263 local terms energy: -121.513790 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: 5.339 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -204.552597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.552597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.552597 (E_RNA) where: Base-Base interactions energy: -90.784 where: short stacking energy: -62.025 Base-Backbone interact. energy: 3.593 local terms energy: -117.361122 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -0.782 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -715.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.602438 (E_RNA) where: Base-Base interactions energy: -486.192 where: short stacking energy: -208.467 Base-Backbone interact. energy: -1.081 local terms energy: -228.328941 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -63.265 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -724.441607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.441607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.441607 (E_RNA) where: Base-Base interactions energy: -501.311 where: short stacking energy: -206.364 Base-Backbone interact. energy: -0.623 local terms energy: -222.508250 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -677.427406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.427406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.427406 (E_RNA) where: Base-Base interactions energy: -478.203 where: short stacking energy: -212.708 Base-Backbone interact. energy: 0.047 local terms energy: -199.271761 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -621.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273709 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.159 local terms energy: -204.563177 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -53.142 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -591.762662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762662 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.237 local terms energy: -200.789813 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -545.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786137 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -158.188 Base-Backbone interact. energy: 1.367 local terms energy: -175.565313 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -387.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.040851 (E_RNA) where: Base-Base interactions energy: -226.242 where: short stacking energy: -113.971 Base-Backbone interact. energy: -1.549 local terms energy: -159.249999 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -20.943 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -311.602350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.602350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.602350 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -86.964 Base-Backbone interact. energy: -1.619 local terms energy: -129.036770 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -226.564453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.564453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.564453 (E_RNA) where: Base-Base interactions energy: -108.505 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.416 local terms energy: -117.643675 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: 4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -185.768235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768235 (E_RNA) where: Base-Base interactions energy: -72.687 where: short stacking energy: -51.164 Base-Backbone interact. energy: -1.038 local terms energy: -112.043291 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: 11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -698.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.105620 (E_RNA) where: Base-Base interactions energy: -477.575 where: short stacking energy: -206.566 Base-Backbone interact. energy: -0.062 local terms energy: -220.468784 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -698.938523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.938523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.938523 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -200.648 Base-Backbone interact. energy: -2.051 local terms energy: -219.350510 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -673.197382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.197382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.197382 (E_RNA) where: Base-Base interactions energy: -464.394 where: short stacking energy: -195.117 Base-Backbone interact. energy: -1.025 local terms energy: -207.778835 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -60.239 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -642.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.146999 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.599 local terms energy: -206.636072 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -588.336743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336743 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -181.315 Base-Backbone interact. energy: -1.159 local terms energy: -197.419947 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -47.713 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -527.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.154833 (E_RNA) where: Base-Base interactions energy: -351.001 where: short stacking energy: -150.540 Base-Backbone interact. energy: 1.339 local terms energy: -177.492450 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -399.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.665596 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -123.153 Base-Backbone interact. energy: 0.427 local terms energy: -142.437971 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -306.464986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.464986 (E_RNA) where: Base-Base interactions energy: -169.063 where: short stacking energy: -96.662 Base-Backbone interact. energy: 2.598 local terms energy: -140.000710 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -252.024616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.024616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.024616 (E_RNA) where: Base-Base interactions energy: -127.823 where: short stacking energy: -78.865 Base-Backbone interact. energy: -1.763 local terms energy: -122.438875 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -222.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.808229 (E_RNA) where: Base-Base interactions energy: -96.187 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.580 local terms energy: -126.040955 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -715.697829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.697829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.697829 (E_RNA) where: Base-Base interactions energy: -501.862 where: short stacking energy: -209.877 Base-Backbone interact. energy: -0.827 local terms energy: -213.009206 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -58.767 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: 326 Temperature: 0.950000 Total energy: -694.550975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.550975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.550975 (E_RNA) where: Base-Base interactions energy: -493.117 where: short stacking energy: -210.449 Base-Backbone interact. energy: -0.091 local terms energy: -201.342791 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -678.235635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.235635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.235635 (E_RNA) where: Base-Base interactions energy: -464.984 where: short stacking energy: -223.146 Base-Backbone interact. energy: 0.419 local terms energy: -213.671291 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -34.281 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -630.001311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.001311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.001311 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.756 local terms energy: -184.188868 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -45.375 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -598.340093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340093 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -194.533 Base-Backbone interact. energy: 0.140 local terms energy: -185.711596 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.328 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -553.835177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835177 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.609 local terms energy: -175.256828 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -377.966752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.966752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.966752 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.913 local terms energy: -136.105489 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -16.611 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -318.929885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.929885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.929885 (E_RNA) where: Base-Base interactions energy: -171.058 where: short stacking energy: -91.687 Base-Backbone interact. energy: 2.409 local terms energy: -150.280395 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -13.462 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -272.887611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.887611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.887611 (E_RNA) where: Base-Base interactions energy: -120.994 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.899 local terms energy: -150.994385 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -8.263 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -234.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.989037 (E_RNA) where: Base-Base interactions energy: -124.443 where: short stacking energy: -84.806 Base-Backbone interact. energy: 3.571 local terms energy: -114.117547 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: 0.912 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -722.157271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.157271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.157271 (E_RNA) where: Base-Base interactions energy: -507.766 where: short stacking energy: -206.007 Base-Backbone interact. energy: -0.874 local terms energy: -213.517692 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -691.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.693491 (E_RNA) where: Base-Base interactions energy: -492.023 where: short stacking energy: -205.559 Base-Backbone interact. energy: -0.142 local terms energy: -199.528738 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -680.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.134705 (E_RNA) where: Base-Base interactions energy: -472.930 where: short stacking energy: -207.169 Base-Backbone interact. energy: -1.915 local terms energy: -205.289323 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -56.610 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -633.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.429084 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.528 local terms energy: -208.314694 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -628.220061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.220061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.220061 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -171.535 Base-Backbone interact. energy: 1.341 local terms energy: -211.831244 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -570.688972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688972 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -159.457 Base-Backbone interact. energy: 2.867 local terms energy: -189.581763 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -401.160504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.160504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.160504 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.457 local terms energy: -146.095326 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -21.256 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: 327 Temperature: 1.250000 Total energy: -344.112937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.112937 (E_RNA) where: Base-Base interactions energy: -193.425 where: short stacking energy: -91.678 Base-Backbone interact. energy: 0.819 local terms energy: -151.507071 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -13.100 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -241.127481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.127481 (E_RNA) where: Base-Base interactions energy: -108.375 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.199 local terms energy: -132.553204 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -6.994 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -188.041299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.041299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.041299 (E_RNA) where: Base-Base interactions energy: -64.280 where: short stacking energy: -60.228 Base-Backbone interact. energy: 1.950 local terms energy: -125.711274 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: 3.092 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -729.347122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.347122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.347122 (E_RNA) where: Base-Base interactions energy: -501.634 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.376 local terms energy: -227.336571 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -698.837601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.837601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.837601 (E_RNA) where: Base-Base interactions energy: -483.901 where: short stacking energy: -215.600 Base-Backbone interact. energy: -1.505 local terms energy: -213.431204 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -693.270584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.270584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.270584 (E_RNA) where: Base-Base interactions energy: -470.879 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.416 local terms energy: -221.975510 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -618.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.654532 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -179.580 Base-Backbone interact. energy: 0.340 local terms energy: -210.457525 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -632.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.073156 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.627 local terms energy: -202.774285 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -566.690883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690883 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -149.254 Base-Backbone interact. energy: -2.197 local terms energy: -190.125057 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.469 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -407.200849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.200849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.200849 (E_RNA) where: Base-Base interactions energy: -265.978 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.761 local terms energy: -141.984186 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -303.360302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360302 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.343 local terms energy: -143.576924 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -199.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.403452 (E_RNA) where: Base-Base interactions energy: -79.106 where: short stacking energy: -49.480 Base-Backbone interact. energy: -2.511 local terms energy: -117.785876 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -287.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.608615 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.607 local terms energy: -118.213740 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -2.138 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -720.130335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.130335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130335 (E_RNA) where: Base-Base interactions energy: -497.849 where: short stacking energy: -203.903 Base-Backbone interact. energy: -0.658 local terms energy: -221.623661 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -692.785526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.785526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.785526 (E_RNA) where: Base-Base interactions energy: -474.674 where: short stacking energy: -219.503 Base-Backbone interact. energy: 0.228 local terms energy: -218.339552 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -672.593995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.593995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.593995 (E_RNA) where: Base-Base interactions energy: -455.217 where: short stacking energy: -201.526 Base-Backbone interact. energy: -0.022 local terms energy: -217.354790 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -62.119 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -641.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.811061 (E_RNA) where: Base-Base interactions energy: -456.066 where: short stacking energy: -183.605 Base-Backbone interact. energy: -0.618 local terms energy: -185.126152 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -43.205 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -620.908195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.908195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.908195 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -194.937 Base-Backbone interact. energy: -1.450 local terms energy: -197.852476 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -558.365078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365078 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -171.536 Base-Backbone interact. energy: -1.364 local terms energy: -194.795189 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.833 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: 329 Temperature: 1.200000 Total energy: -379.453862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.453862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453862 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.813 local terms energy: -155.151856 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -289.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.754940 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.627 local terms energy: -147.458766 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -214.378053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378053 (E_RNA) where: Base-Base interactions energy: -93.296 where: short stacking energy: -66.607 Base-Backbone interact. energy: -1.125 local terms energy: -119.957242 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -282.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.901713 (E_RNA) where: Base-Base interactions energy: -147.675 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.279 local terms energy: -134.948144 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -21.173 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -716.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.759250 (E_RNA) where: Base-Base interactions energy: -486.997 where: short stacking energy: -216.212 Base-Backbone interact. energy: 0.470 local terms energy: -230.232091 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -706.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.565926 (E_RNA) where: Base-Base interactions energy: -497.445 where: short stacking energy: -207.092 Base-Backbone interact. energy: -1.378 local terms energy: -207.743175 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -674.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350108 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -207.853 Base-Backbone interact. energy: -0.088 local terms energy: -217.636506 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -60.502 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -645.142540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.142540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.142540 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -184.992 Base-Backbone interact. energy: -1.406 local terms energy: -199.675006 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -618.351141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.351141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.351141 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -191.048 Base-Backbone interact. energy: 2.031 local terms energy: -197.899928 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -530.493708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493708 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -161.376 Base-Backbone interact. energy: 0.024 local terms energy: -191.527604 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -386.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.606944 (E_RNA) where: Base-Base interactions energy: -227.653 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.379 local terms energy: -158.574368 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -19.048 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -302.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.762457 (E_RNA) where: Base-Base interactions energy: -179.534 where: short stacking energy: -88.168 Base-Backbone interact. energy: 3.431 local terms energy: -126.658837 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -297.865551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.865551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.865551 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -87.712 Base-Backbone interact. energy: -1.415 local terms energy: -128.699910 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -7.054 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -184.861980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.861980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.861980 (E_RNA) where: Base-Base interactions energy: -78.231 where: short stacking energy: -54.828 Base-Backbone interact. energy: 7.781 local terms energy: -114.412339 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: 6.148 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -713.820650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.820650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.820650 (E_RNA) where: Base-Base interactions energy: -484.530 where: short stacking energy: -206.127 Base-Backbone interact. energy: -1.888 local terms energy: -227.402505 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -682.875530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.875530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.875530 (E_RNA) where: Base-Base interactions energy: -460.849 where: short stacking energy: -203.410 Base-Backbone interact. energy: 1.274 local terms energy: -223.300568 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -32.650 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -690.557801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.557801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.557801 (E_RNA) where: Base-Base interactions energy: -485.958 where: short stacking energy: -213.889 Base-Backbone interact. energy: -1.142 local terms energy: -203.458147 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -604.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657363 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -181.359 Base-Backbone interact. energy: 0.009 local terms energy: -203.577508 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -625.558384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.558384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.558384 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -181.795 Base-Backbone interact. energy: 2.300 local terms energy: -186.707366 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -52.638 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -529.764089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764089 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -160.824 Base-Backbone interact. energy: 0.486 local terms energy: -179.710701 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -405.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007688 (E_RNA) where: Base-Base interactions energy: -240.894 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.653 local terms energy: -163.461131 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -25.808 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -287.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926398 (E_RNA) where: Base-Base interactions energy: -151.922 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.016 local terms energy: -135.988410 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -340.006978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.006978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.006978 (E_RNA) where: Base-Base interactions energy: -195.063 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.205 local terms energy: -144.739278 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -170.118203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.118203 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -54.502 Base-Backbone interact. energy: 0.966 local terms energy: -94.057373 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -712.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.379450 (E_RNA) where: Base-Base interactions energy: -485.293 where: short stacking energy: -216.146 Base-Backbone interact. energy: -1.225 local terms energy: -225.861482 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -64.908 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -687.643881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.643881 (E_RNA) where: Base-Base interactions energy: -479.229 where: short stacking energy: -204.948 Base-Backbone interact. energy: -0.680 local terms energy: -207.734810 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -690.455633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.455633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.455633 (E_RNA) where: Base-Base interactions energy: -492.463 where: short stacking energy: -198.275 Base-Backbone interact. energy: -1.148 local terms energy: -196.845110 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -606.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094443 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -186.560 Base-Backbone interact. energy: -0.534 local terms energy: -196.165003 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -626.291628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.291628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291628 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.564 local terms energy: -194.749138 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -518.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.269401 (E_RNA) where: Base-Base interactions energy: -351.870 where: short stacking energy: -153.949 Base-Backbone interact. energy: -1.235 local terms energy: -165.164752 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -381.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.375494 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.173 local terms energy: -158.797891 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -285.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.405487 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.251 local terms energy: -136.699888 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -331.944144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.944144 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.830 local terms energy: -129.843987 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -176.581231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.581231 (E_RNA) where: Base-Base interactions energy: -78.307 where: short stacking energy: -43.427 Base-Backbone interact. energy: -1.402 local terms energy: -96.871969 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -720.518324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.518324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.518324 (E_RNA) where: Base-Base interactions energy: -493.281 where: short stacking energy: -216.025 Base-Backbone interact. energy: -0.370 local terms energy: -226.867428 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -35.863 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -695.040916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.040916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.040916 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -205.585 Base-Backbone interact. energy: -1.370 local terms energy: -208.480357 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -699.378064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.378064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.378064 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -194.774 Base-Backbone interact. energy: -0.882 local terms energy: -209.013633 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -646.419895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419895 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -183.802 Base-Backbone interact. energy: 1.261 local terms energy: -197.487784 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -599.171462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171462 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -181.974 Base-Backbone interact. energy: -0.252 local terms energy: -185.113758 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -55.081 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -511.236687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.236687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236687 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -160.787 Base-Backbone interact. energy: 1.232 local terms energy: -166.789415 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -403.604917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.604917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604917 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -120.261 Base-Backbone interact. energy: 0.017 local terms energy: -161.995921 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -338.697626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697626 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -90.377 Base-Backbone interact. energy: 1.346 local terms energy: -149.949638 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -295.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.541294 (E_RNA) where: Base-Base interactions energy: -166.178 where: short stacking energy: -76.042 Base-Backbone interact. energy: 0.264 local terms energy: -129.627100 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -168.364718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.364718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364718 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.797 local terms energy: -95.460595 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: 6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -725.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.819738 (E_RNA) where: Base-Base interactions energy: -503.580 where: short stacking energy: -225.993 Base-Backbone interact. energy: -1.635 local terms energy: -220.604807 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -694.709643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.709643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.709643 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.159 local terms energy: -226.978562 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -649.730609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.730609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.730609 (E_RNA) where: Base-Base interactions energy: -450.895 where: short stacking energy: -200.316 Base-Backbone interact. energy: -1.381 local terms energy: -197.453791 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -674.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.091091 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -188.066 Base-Backbone interact. energy: -0.662 local terms energy: -198.333192 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -596.933978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933978 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.924 local terms energy: -185.626661 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -510.670254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.670254 (E_RNA) where: Base-Base interactions energy: -335.555 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.115 local terms energy: -175.000231 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -21.343 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -398.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199675 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -124.815 Base-Backbone interact. energy: 1.069 local terms energy: -153.383657 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -27.871 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -337.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.937244 (E_RNA) where: Base-Base interactions energy: -196.956 where: short stacking energy: -104.286 Base-Backbone interact. energy: -0.290 local terms energy: -140.691280 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -298.961538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.961538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.961538 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.381 local terms energy: -134.953725 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -207.978648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.978648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.978648 (E_RNA) where: Base-Base interactions energy: -95.362 where: short stacking energy: -67.523 Base-Backbone interact. energy: -0.490 local terms energy: -112.126985 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -2.144 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -720.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.387352 (E_RNA) where: Base-Base interactions energy: -494.461 where: short stacking energy: -221.966 Base-Backbone interact. energy: -0.427 local terms energy: -225.499567 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -696.490120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.490120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.490120 (E_RNA) where: Base-Base interactions energy: -474.259 where: short stacking energy: -209.313 Base-Backbone interact. energy: -0.227 local terms energy: -222.004146 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -66.255 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -663.715518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.715518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.715518 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -195.495 Base-Backbone interact. energy: 1.355 local terms energy: -210.926043 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -58.667 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -692.280466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.280466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.280466 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -197.263 Base-Backbone interact. energy: -0.504 local terms energy: -215.935620 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -29.237 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -602.023415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023415 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.944 local terms energy: -177.071562 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -44.031 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -475.980627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.980627 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -146.414 Base-Backbone interact. energy: -1.908 local terms energy: -162.325189 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -31.855 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -390.038272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038272 (E_RNA) where: Base-Base interactions energy: -230.129 where: short stacking energy: -102.798 Base-Backbone interact. energy: -1.531 local terms energy: -158.378283 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -353.609138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.609138 (E_RNA) where: Base-Base interactions energy: -188.612 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.879 local terms energy: -164.117919 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -286.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329789 (E_RNA) where: Base-Base interactions energy: -151.792 where: short stacking energy: -97.628 Base-Backbone interact. energy: 1.181 local terms energy: -135.718886 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -17.697 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -183.910780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910780 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -58.339 Base-Backbone interact. energy: 2.088 local terms energy: -118.201017 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -715.382235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.382235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.382235 (E_RNA) where: Base-Base interactions energy: -486.564 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.663 local terms energy: -228.155278 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -695.808511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.808511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.808511 (E_RNA) where: Base-Base interactions energy: -469.420 where: short stacking energy: -195.032 Base-Backbone interact. energy: -0.976 local terms energy: -225.412560 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -31.870 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -686.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.060308 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -206.798 Base-Backbone interact. energy: 0.575 local terms energy: -206.326707 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -623.209252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.209252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.209252 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -171.095 Base-Backbone interact. energy: -1.204 local terms energy: -197.656995 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -583.122021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122021 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.330 local terms energy: -182.660837 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -37.890 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -503.227184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.227184 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.443 local terms energy: -161.558884 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -35.582 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -440.847229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.847229 (E_RNA) where: Base-Base interactions energy: -279.268 where: short stacking energy: -123.729 Base-Backbone interact. energy: -1.665 local terms energy: -159.914865 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.461 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -366.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712721 (E_RNA) where: Base-Base interactions energy: -217.398 where: short stacking energy: -98.868 Base-Backbone interact. energy: -1.047 local terms energy: -148.267862 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -293.307380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.307380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.307380 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.824 local terms energy: -138.901033 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -182.612389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.612389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.612389 (E_RNA) where: Base-Base interactions energy: -79.375 where: short stacking energy: -65.252 Base-Backbone interact. energy: 1.567 local terms energy: -104.804325 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -10.739 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -718.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.348270 (E_RNA) where: Base-Base interactions energy: -505.400 where: short stacking energy: -215.748 Base-Backbone interact. energy: 1.004 local terms energy: -213.952381 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -61.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -699.095598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.095598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.095598 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -204.266 Base-Backbone interact. energy: 0.167 local terms energy: -215.113551 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -666.524743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.524743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.524743 (E_RNA) where: Base-Base interactions energy: -458.946 where: short stacking energy: -195.072 Base-Backbone interact. energy: -1.272 local terms energy: -206.306209 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -643.577043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.577043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.577043 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -186.789 Base-Backbone interact. energy: -0.640 local terms energy: -196.649330 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -596.834944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834944 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.093 local terms energy: -200.263945 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -438.638723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.638723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.638723 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.114 local terms energy: -147.345514 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -471.158187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.158187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158187 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -123.903 Base-Backbone interact. energy: 3.397 local terms energy: -152.733556 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -366.051371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051371 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -108.420 Base-Backbone interact. energy: 0.619 local terms energy: -137.424120 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -266.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663815 (E_RNA) where: Base-Base interactions energy: -135.019 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.685 local terms energy: -130.960135 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -4.037 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -186.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.883694 (E_RNA) where: Base-Base interactions energy: -73.239 where: short stacking energy: -70.594 Base-Backbone interact. energy: 0.244 local terms energy: -113.888642 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: 7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -718.707511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.707511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.707511 (E_RNA) where: Base-Base interactions energy: -498.250 where: short stacking energy: -221.679 Base-Backbone interact. energy: 0.232 local terms energy: -220.689201 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -689.896136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.896136 (E_RNA) where: Base-Base interactions energy: -473.651 where: short stacking energy: -210.284 Base-Backbone interact. energy: 0.094 local terms energy: -216.339810 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -690.238467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.238467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.238467 (E_RNA) where: Base-Base interactions energy: -473.742 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.621 local terms energy: -215.875401 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -654.917516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.917516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.917516 (E_RNA) where: Base-Base interactions energy: -454.393 where: short stacking energy: -183.778 Base-Backbone interact. energy: -0.593 local terms energy: -199.932038 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -46.200 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -611.241400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241400 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -175.204 Base-Backbone interact. energy: 0.392 local terms energy: -199.182490 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -478.342543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.342543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342543 (E_RNA) where: Base-Base interactions energy: -299.388 where: short stacking energy: -136.655 Base-Backbone interact. energy: -1.193 local terms energy: -177.761273 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -32.749 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -482.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889038 (E_RNA) where: Base-Base interactions energy: -317.052 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.302 local terms energy: -165.535363 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -394.126634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.126634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.126634 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -127.773 Base-Backbone interact. energy: 1.963 local terms energy: -156.053862 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -28.595 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -205.876023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.876023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.876023 (E_RNA) where: Base-Base interactions energy: -65.713 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.850 local terms energy: -139.313412 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -276.436947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.436947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.436947 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -91.440 Base-Backbone interact. energy: 0.483 local terms energy: -125.626059 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -713.279565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.279565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.279565 (E_RNA) where: Base-Base interactions energy: -497.233 where: short stacking energy: -203.771 Base-Backbone interact. energy: -0.311 local terms energy: -215.735855 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -62.255 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -714.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.750058 (E_RNA) where: Base-Base interactions energy: -498.742 where: short stacking energy: -214.413 Base-Backbone interact. energy: -2.187 local terms energy: -213.820869 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -671.458273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.458273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.458273 (E_RNA) where: Base-Base interactions energy: -460.827 where: short stacking energy: -187.029 Base-Backbone interact. energy: -0.684 local terms energy: -209.946995 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -650.486837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.486837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.486837 (E_RNA) where: Base-Base interactions energy: -458.743 where: short stacking energy: -168.260 Base-Backbone interact. energy: 0.966 local terms energy: -192.709355 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -42.077 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -604.993937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993937 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -181.030 Base-Backbone interact. energy: -0.433 local terms energy: -199.267761 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -30.503 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -504.813613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813613 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.338 local terms energy: -172.587275 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -468.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.832446 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.620 local terms energy: -163.682481 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -372.296647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296647 (E_RNA) where: Base-Base interactions energy: -224.491 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.388 local terms energy: -147.417965 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -183.213121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.213121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.213121 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -53.081 Base-Backbone interact. energy: -1.000 local terms energy: -108.409487 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 4.464 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: -256.679964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679964 (E_RNA) where: Base-Base interactions energy: -109.574 where: short stacking energy: -64.735 Base-Backbone interact. energy: 0.478 local terms energy: -147.584156 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -706.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.024234 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -206.529 Base-Backbone interact. energy: -0.681 local terms energy: -216.891655 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -696.778274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.778274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.778274 (E_RNA) where: Base-Base interactions energy: -465.669 where: short stacking energy: -211.479 Base-Backbone interact. energy: -1.255 local terms energy: -229.854209 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -693.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.624276 (E_RNA) where: Base-Base interactions energy: -484.407 where: short stacking energy: -216.625 Base-Backbone interact. energy: -0.784 local terms energy: -208.432843 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -61.334 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: 340 Temperature: 1.050000 Total energy: -632.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059350 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -173.868 Base-Backbone interact. energy: 0.409 local terms energy: -199.562531 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -44.818 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -576.681385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681385 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.358 local terms energy: -205.903119 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -45.660 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -490.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039293 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.320 local terms energy: -177.652908 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -516.315789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.315789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.315789 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.371 local terms energy: -203.226404 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -44.446 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -374.886049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.886049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.886049 (E_RNA) where: Base-Base interactions energy: -229.333 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.883 local terms energy: -144.670676 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -213.626812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.626812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.626812 (E_RNA) where: Base-Base interactions energy: -101.283 where: short stacking energy: -54.154 Base-Backbone interact. energy: 0.078 local terms energy: -112.422173 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: 0.763 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: 340 Temperature: 1.350000 Total energy: -179.375778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.375778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.375778 (E_RNA) where: Base-Base interactions energy: -72.350 where: short stacking energy: -54.438 Base-Backbone interact. energy: 0.032 local terms energy: -107.057780 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: 8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -708.595583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.595583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.595583 (E_RNA) where: Base-Base interactions energy: -493.037 where: short stacking energy: -197.633 Base-Backbone interact. energy: -1.088 local terms energy: -214.470374 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -28.358 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -700.717769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.717769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717769 (E_RNA) where: Base-Base interactions energy: -486.847 where: short stacking energy: -211.248 Base-Backbone interact. energy: -0.377 local terms energy: -213.493032 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -60.716 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -682.621262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.621262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.621262 (E_RNA) where: Base-Base interactions energy: -471.494 where: short stacking energy: -210.255 Base-Backbone interact. energy: -0.722 local terms energy: -210.405026 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -633.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994621 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -186.333 Base-Backbone interact. energy: -0.574 local terms energy: -201.151121 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -45.251 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -616.942564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.942564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.942564 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -193.432 Base-Backbone interact. energy: -0.460 local terms energy: -197.007586 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -506.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177945 (E_RNA) where: Base-Base interactions energy: -333.751 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.913 local terms energy: -171.514329 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -447.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.790614 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -118.565 Base-Backbone interact. energy: -2.263 local terms energy: -159.088251 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -22.965 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -371.233770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.233770 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -105.633 Base-Backbone interact. energy: -0.493 local terms energy: -139.102601 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -19.778 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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -215.507050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.507050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.507050 (E_RNA) where: Base-Base interactions energy: -90.133 where: short stacking energy: -88.014 Base-Backbone interact. energy: 1.110 local terms energy: -126.483808 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -175.545619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.545619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.545619 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -39.099 Base-Backbone interact. energy: -1.172 local terms energy: -116.613089 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: 4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -708.641368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.641368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.641368 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -212.872 Base-Backbone interact. energy: -1.940 local terms energy: -231.027031 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -701.489690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.489690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.489690 (E_RNA) where: Base-Base interactions energy: -492.580 where: short stacking energy: -199.572 Base-Backbone interact. energy: 0.090 local terms energy: -208.999766 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -656.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313298 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -188.400 Base-Backbone interact. energy: -0.804 local terms energy: -209.136121 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -665.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.452107 (E_RNA) where: Base-Base interactions energy: -460.570 where: short stacking energy: -200.941 Base-Backbone interact. energy: -1.218 local terms energy: -203.663268 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -595.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886015 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.884 local terms energy: -198.258728 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.189 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -552.392197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392197 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.217 local terms energy: -177.742419 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -40.865 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -443.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.851494 (E_RNA) where: Base-Base interactions energy: -296.551 where: short stacking energy: -135.751 Base-Backbone interact. energy: 1.483 local terms energy: -148.783261 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -366.938704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.938704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.938704 (E_RNA) where: Base-Base interactions energy: -227.171 where: short stacking energy: -111.559 Base-Backbone interact. energy: -1.371 local terms energy: -138.396993 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -219.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514551 (E_RNA) where: Base-Base interactions energy: -91.299 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.319 local terms energy: -127.897307 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -187.748560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.748560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.748560 (E_RNA) where: Base-Base interactions energy: -83.983 where: short stacking energy: -56.272 Base-Backbone interact. energy: 1.343 local terms energy: -105.108013 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -716.163980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.163980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.163980 (E_RNA) where: Base-Base interactions energy: -485.018 where: short stacking energy: -221.725 Base-Backbone interact. energy: -0.542 local terms energy: -230.604202 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -35.450 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -686.599997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.599997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.599997 (E_RNA) where: Base-Base interactions energy: -478.007 where: short stacking energy: -195.601 Base-Backbone interact. energy: -0.953 local terms energy: -207.640102 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -57.678 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -689.906854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.906854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.906854 (E_RNA) where: Base-Base interactions energy: -478.765 where: short stacking energy: -190.852 Base-Backbone interact. energy: -1.300 local terms energy: -209.842250 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -676.700224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.700224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.700224 (E_RNA) where: Base-Base interactions energy: -458.731 where: short stacking energy: -203.021 Base-Backbone interact. energy: -0.178 local terms energy: -217.791706 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -596.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179990 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -168.994 Base-Backbone interact. energy: -1.810 local terms energy: -193.894268 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -577.386679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386679 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -177.419 Base-Backbone interact. energy: -0.799 local terms energy: -174.584806 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -42.472 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -487.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350438 (E_RNA) where: Base-Base interactions energy: -323.095 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.362 local terms energy: -163.893383 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -379.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345782 (E_RNA) where: Base-Base interactions energy: -226.384 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.593 local terms energy: -152.368820 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -17.710 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: 343 Temperature: 1.300000 Total energy: -223.842538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.842538 (E_RNA) where: Base-Base interactions energy: -78.273 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.864 local terms energy: -144.705479 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -177.647047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.647047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.647047 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -61.884 Base-Backbone interact. energy: 0.701 local terms energy: -111.564098 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -710.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.357233 (E_RNA) where: Base-Base interactions energy: -491.940 where: short stacking energy: -219.698 Base-Backbone interact. energy: 0.696 local terms energy: -219.113685 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -685.326631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.326631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.326631 (E_RNA) where: Base-Base interactions energy: -472.663 where: short stacking energy: -196.846 Base-Backbone interact. energy: 0.297 local terms energy: -212.960051 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -55.545 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -674.606333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.606333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.606333 (E_RNA) where: Base-Base interactions energy: -460.826 where: short stacking energy: -204.771 Base-Backbone interact. energy: 2.402 local terms energy: -216.182382 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -682.970158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.970158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.970158 (E_RNA) where: Base-Base interactions energy: -468.320 where: short stacking energy: -192.300 Base-Backbone interact. energy: -0.583 local terms energy: -214.067867 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -559.709874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709874 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -152.784 Base-Backbone interact. energy: -1.614 local terms energy: -188.909434 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -553.190202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190202 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.649 local terms energy: -177.611696 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.181 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -490.100893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100893 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -131.326 Base-Backbone interact. energy: -1.173 local terms energy: -161.465452 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -31.522 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -388.005303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.005303 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -123.091 Base-Backbone interact. energy: 0.327 local terms energy: -155.723009 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -206.601483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.601483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.601483 (E_RNA) where: Base-Base interactions energy: -72.264 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.330 local terms energy: -134.007841 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -198.685487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.685487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.685487 (E_RNA) where: Base-Base interactions energy: -74.245 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.811 local terms energy: -123.629137 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -7.921 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -715.116052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.116052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.116052 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -221.416 Base-Backbone interact. energy: -0.493 local terms energy: -219.043727 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -64.093 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -697.788982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.788982 (E_RNA) where: Base-Base interactions energy: -473.780 where: short stacking energy: -216.081 Base-Backbone interact. energy: -0.750 local terms energy: -223.259001 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -29.005 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -662.421828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.421828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.421828 (E_RNA) where: Base-Base interactions energy: -451.311 where: short stacking energy: -188.076 Base-Backbone interact. energy: 1.002 local terms energy: -212.113660 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -57.383 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -691.518905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.518905 (E_RNA) where: Base-Base interactions energy: -479.910 where: short stacking energy: -197.349 Base-Backbone interact. energy: -0.946 local terms energy: -210.662526 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -52.936 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: 345 Temperature: 1.100000 Total energy: -600.030480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030480 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.612 local terms energy: -204.164037 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -508.714216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.714216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.714216 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.860 local terms energy: -179.525160 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -519.915025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.915025 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.966 local terms energy: -177.076792 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -365.320730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.320730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320730 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.685 local terms energy: -135.300893 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -189.187618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.187618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.187618 (E_RNA) where: Base-Base interactions energy: -72.948 where: short stacking energy: -71.611 Base-Backbone interact. energy: 1.163 local terms energy: -117.402336 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: 4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -186.713903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.713903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.713903 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -40.974 Base-Backbone interact. energy: -2.627 local terms energy: -124.634295 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: 4.698 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -706.956670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.956670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.956670 (E_RNA) where: Base-Base interactions energy: -482.735 where: short stacking energy: -209.063 Base-Backbone interact. energy: -0.482 local terms energy: -223.739049 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -705.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.248874 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -218.817 Base-Backbone interact. energy: -0.095 local terms energy: -222.978316 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -60.211 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -699.404188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.404188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.404188 (E_RNA) where: Base-Base interactions energy: -480.293 where: short stacking energy: -191.476 Base-Backbone interact. energy: -0.451 local terms energy: -218.659972 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -48.240 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -675.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.022410 (E_RNA) where: Base-Base interactions energy: -461.618 where: short stacking energy: -178.172 Base-Backbone interact. energy: -1.492 local terms energy: -211.912223 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -25.074 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -583.368786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368786 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -183.697 Base-Backbone interact. energy: -0.776 local terms energy: -194.433621 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -493.265658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.265658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.265658 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.114 local terms energy: -180.518652 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -568.488495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488495 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -147.052 Base-Backbone interact. energy: -1.345 local terms energy: -173.132320 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -40.679 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -386.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.630760 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -114.824 Base-Backbone interact. energy: -1.038 local terms energy: -136.525905 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -17.273 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -195.002908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.002908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.002908 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -49.601 Base-Backbone interact. energy: -0.507 local terms energy: -128.332996 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 0.632 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -194.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.847994 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -68.872 Base-Backbone interact. energy: 1.265 local terms energy: -121.038465 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: 0.947 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -713.521083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.521083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.521083 (E_RNA) where: Base-Base interactions energy: -496.020 where: short stacking energy: -205.338 Base-Backbone interact. energy: -0.378 local terms energy: -217.122942 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -722.238947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238947 (E_RNA) where: Base-Base interactions energy: -506.624 where: short stacking energy: -205.974 Base-Backbone interact. energy: 1.500 local terms energy: -217.114419 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -678.452435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.452435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.452435 (E_RNA) where: Base-Base interactions energy: -465.405 where: short stacking energy: -212.141 Base-Backbone interact. energy: -0.369 local terms energy: -212.678211 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -649.389438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.389438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.389438 (E_RNA) where: Base-Base interactions energy: -453.175 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.487 local terms energy: -195.727365 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -588.527597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527597 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -172.233 Base-Backbone interact. energy: 1.129 local terms energy: -195.043440 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -600.231385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231385 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -184.723 Base-Backbone interact. energy: -0.912 local terms energy: -192.172331 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -482.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641727 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.489 local terms energy: -171.932563 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -30.777 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -397.706720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.706720 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -112.918 Base-Backbone interact. energy: 0.258 local terms energy: -145.243864 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -194.586943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.586943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.586943 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -46.919 Base-Backbone interact. energy: 0.357 local terms energy: -123.136816 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: 7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -184.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.665263 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -47.649 Base-Backbone interact. energy: -1.654 local terms energy: -114.034521 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: 6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -706.756694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756694 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.501 local terms energy: -209.863631 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -704.560550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.560550 (E_RNA) where: Base-Base interactions energy: -488.344 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.727 local terms energy: -215.489948 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -53.284 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -677.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.209746 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -214.553 Base-Backbone interact. energy: -0.310 local terms energy: -204.771980 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -64.343 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -638.878549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.878549 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.803 local terms energy: -195.730248 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -566.129425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129425 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.585 local terms energy: -187.625771 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.281920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281920 (E_RNA) where: Base-Base interactions energy: -395.143 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.453 local terms energy: -177.686281 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -511.422424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.422424 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.151 local terms energy: -175.188864 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -373.724382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724382 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -123.065 Base-Backbone interact. energy: 0.150 local terms energy: -148.345543 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -15.004 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: 348 Temperature: 1.300000 Total energy: -203.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.038673 (E_RNA) where: Base-Base interactions energy: -88.742 where: short stacking energy: -49.028 Base-Backbone interact. energy: 1.693 local terms energy: -115.989416 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: 11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -225.713663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.713663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.713663 (E_RNA) where: Base-Base interactions energy: -122.049 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.710 local terms energy: -102.954401 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -2.935 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -698.411172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.411172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.411172 (E_RNA) where: Base-Base interactions energy: -489.429 where: short stacking energy: -219.172 Base-Backbone interact. energy: -1.616 local terms energy: -207.365571 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -696.557626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.557626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.557626 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -213.489 Base-Backbone interact. energy: -1.323 local terms energy: -209.910281 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -684.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.959851 (E_RNA) where: Base-Base interactions energy: -487.614 where: short stacking energy: -194.855 Base-Backbone interact. energy: -2.146 local terms energy: -195.200109 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -53.476 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: 349 Temperature: 1.050000 Total energy: -641.948174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.948174 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -174.683 Base-Backbone interact. energy: -2.104 local terms energy: -190.218769 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -576.328516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328516 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.694 local terms energy: -183.786155 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -34.923 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -563.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443400 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.319 local terms energy: -191.562673 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -512.128376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128376 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -150.421 Base-Backbone interact. energy: -1.226 local terms energy: -165.804634 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -361.027312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.027312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.027312 (E_RNA) where: Base-Base interactions energy: -216.125 where: short stacking energy: -99.134 Base-Backbone interact. energy: -1.091 local terms energy: -143.811677 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -16.557 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -215.456606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.456606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.456606 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.174 local terms energy: -119.750024 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: 1.697 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -173.845371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.845371 (E_RNA) where: Base-Base interactions energy: -52.205 where: short stacking energy: -40.250 Base-Backbone interact. energy: 1.337 local terms energy: -122.977704 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -703.641210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.641210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.641210 (E_RNA) where: Base-Base interactions energy: -490.955 where: short stacking energy: -206.941 Base-Backbone interact. energy: -1.082 local terms energy: -211.604584 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -691.020346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.020346 (E_RNA) where: Base-Base interactions energy: -491.895 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.346 local terms energy: -198.778885 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -24.733 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -694.161991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.161991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.161991 (E_RNA) where: Base-Base interactions energy: -469.449 where: short stacking energy: -216.131 Base-Backbone interact. energy: -0.479 local terms energy: -224.233990 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -62.111 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -659.730920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.730920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.730920 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -178.019 Base-Backbone interact. energy: -1.322 local terms energy: -207.005329 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.519396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519396 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -167.536 Base-Backbone interact. energy: -1.771 local terms energy: -187.664590 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -538.733027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733027 (E_RNA) where: Base-Base interactions energy: -357.479 where: short stacking energy: -160.750 Base-Backbone interact. energy: 0.753 local terms energy: -182.006454 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -512.785664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.785664 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.320 local terms energy: -165.504566 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -41.516 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -344.033325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.033325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.033325 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -88.088 Base-Backbone interact. energy: -2.459 local terms energy: -139.414389 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -230.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.439299 (E_RNA) where: Base-Base interactions energy: -109.877 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.648 local terms energy: -119.914434 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -186.457253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.457253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.457253 (E_RNA) where: Base-Base interactions energy: -64.110 where: short stacking energy: -28.949 Base-Backbone interact. energy: 1.958 local terms energy: -124.305614 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -710.216334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.216334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.216334 (E_RNA) where: Base-Base interactions energy: -489.144 where: short stacking energy: -209.242 Base-Backbone interact. energy: -2.034 local terms energy: -219.037738 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -716.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.911306 (E_RNA) where: Base-Base interactions energy: -499.545 where: short stacking energy: -215.189 Base-Backbone interact. energy: -1.057 local terms energy: -216.309757 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -681.526613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.526613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.526613 (E_RNA) where: Base-Base interactions energy: -478.521 where: short stacking energy: -198.575 Base-Backbone interact. energy: -0.905 local terms energy: -202.100207 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -647.727010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.727010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.727010 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.978 local terms energy: -191.211048 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -563.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611761 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -164.589 Base-Backbone interact. energy: -1.428 local terms energy: -183.011835 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -36.261 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -526.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549764 (E_RNA) where: Base-Base interactions energy: -351.202 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.809 local terms energy: -174.538945 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.724393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724393 (E_RNA) where: Base-Base interactions energy: -347.804 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.523 local terms energy: -184.396933 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.571 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -364.709357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709357 (E_RNA) where: Base-Base interactions energy: -230.553 where: short stacking energy: -107.388 Base-Backbone interact. energy: -1.075 local terms energy: -133.081451 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -201.778638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.778638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.778638 (E_RNA) where: Base-Base interactions energy: -75.220 where: short stacking energy: -53.817 Base-Backbone interact. energy: 1.030 local terms energy: -127.588214 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -3.581 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -193.814798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.814798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.814798 (E_RNA) where: Base-Base interactions energy: -66.064 where: short stacking energy: -63.975 Base-Backbone interact. energy: 0.898 local terms energy: -128.648521 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -698.323246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.323246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.323246 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -203.532 Base-Backbone interact. energy: -0.212 local terms energy: -218.549342 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -711.718257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.718257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.718257 (E_RNA) where: Base-Base interactions energy: -484.275 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.757 local terms energy: -226.686195 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -671.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.066482 (E_RNA) where: Base-Base interactions energy: -464.457 where: short stacking energy: -197.969 Base-Backbone interact. energy: 0.099 local terms energy: -206.707938 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -632.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171868 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.881 local terms energy: -190.786819 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -557.553727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553727 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.638 local terms energy: -185.413051 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -23.134 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -561.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258863 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -168.221 Base-Backbone interact. energy: -2.334 local terms energy: -177.145591 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -538.483859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483859 (E_RNA) where: Base-Base interactions energy: -358.558 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.214 local terms energy: -179.712202 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.943 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -386.603016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.603016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603016 (E_RNA) where: Base-Base interactions energy: -233.961 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.879 local terms energy: -151.763269 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -207.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.165355 (E_RNA) where: Base-Base interactions energy: -92.112 where: short stacking energy: -72.841 Base-Backbone interact. energy: 1.430 local terms energy: -116.484224 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -186.121768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.121768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.121768 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.261 local terms energy: -124.944779 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: 8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -699.447589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.447589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.447589 (E_RNA) where: Base-Base interactions energy: -484.809 where: short stacking energy: -196.997 Base-Backbone interact. energy: -0.255 local terms energy: -214.383633 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -34.797 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -714.828566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.828566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.828566 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -210.902 Base-Backbone interact. energy: -0.518 local terms energy: -210.308122 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -664.771488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.771488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.771488 (E_RNA) where: Base-Base interactions energy: -455.020 where: short stacking energy: -197.808 Base-Backbone interact. energy: 0.131 local terms energy: -209.881889 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -54.369 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: 353 Temperature: 1.050000 Total energy: -630.777910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.777910 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -178.319 Base-Backbone interact. energy: -1.326 local terms energy: -192.994122 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.400 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -599.721965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721965 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.506 local terms energy: -200.624071 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -548.867457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867457 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -178.849 Base-Backbone interact. energy: 3.459 local terms energy: -185.920975 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -551.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067626 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.912 local terms energy: -174.018288 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -372.856937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.856937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.856937 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.933 local terms energy: -155.677203 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.876 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -196.981556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.981556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.981556 (E_RNA) where: Base-Base interactions energy: -56.572 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.886 local terms energy: -139.523646 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -176.608428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.608428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.608428 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -53.022 Base-Backbone interact. energy: -1.095 local terms energy: -110.942518 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -693.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.043084 (E_RNA) where: Base-Base interactions energy: -474.369 where: short stacking energy: -201.782 Base-Backbone interact. energy: -0.355 local terms energy: -218.319094 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -57.525 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -699.400491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.400491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.400491 (E_RNA) where: Base-Base interactions energy: -477.091 where: short stacking energy: -213.532 Base-Backbone interact. energy: -0.608 local terms energy: -221.701573 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -668.814173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.814173 (E_RNA) where: Base-Base interactions energy: -457.782 where: short stacking energy: -195.067 Base-Backbone interact. energy: 1.730 local terms energy: -212.762508 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -628.689203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.689203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689203 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -176.619 Base-Backbone interact. energy: -1.062 local terms energy: -197.757379 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -601.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975660 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.848 local terms energy: -195.369556 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -535.233117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233117 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.127 local terms energy: -186.540793 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -46.983 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -485.188558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188558 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.399 local terms energy: -154.263393 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -401.556342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.556342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556342 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -119.380 Base-Backbone interact. energy: 0.242 local terms energy: -155.450361 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -190.259114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.259114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.259114 (E_RNA) where: Base-Base interactions energy: -76.687 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.488 local terms energy: -113.084091 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -1.710 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -190.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598270 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.454 local terms energy: -115.870565 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -5.393 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -711.220744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.220744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.220744 (E_RNA) where: Base-Base interactions energy: -484.345 where: short stacking energy: -214.906 Base-Backbone interact. energy: -1.678 local terms energy: -225.197083 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -700.920684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.920684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.920684 (E_RNA) where: Base-Base interactions energy: -488.399 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.999 local terms energy: -211.523231 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -677.560224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.560224 (E_RNA) where: Base-Base interactions energy: -473.083 where: short stacking energy: -199.199 Base-Backbone interact. energy: -0.433 local terms energy: -204.044187 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -659.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.352674 (E_RNA) where: Base-Base interactions energy: -460.907 where: short stacking energy: -197.491 Base-Backbone interact. energy: 0.595 local terms energy: -199.041132 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -53.142 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -614.481429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481429 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -186.686 Base-Backbone interact. energy: -1.658 local terms energy: -188.058635 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.674 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -537.370649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.370649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.370649 (E_RNA) where: Base-Base interactions energy: -365.626 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.584 local terms energy: -171.160437 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -42.011 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -512.874863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.874863 (E_RNA) where: Base-Base interactions energy: -335.484 where: short stacking energy: -147.232 Base-Backbone interact. energy: 1.435 local terms energy: -178.826132 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -378.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445466 (E_RNA) where: Base-Base interactions energy: -231.981 where: short stacking energy: -112.153 Base-Backbone interact. energy: -1.463 local terms energy: -145.001784 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -21.407 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -214.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.492819 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -56.299 Base-Backbone interact. energy: 0.229 local terms energy: -136.104707 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -2.869 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: 355 Temperature: 1.350000 Total energy: -180.529898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.529898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.529898 (E_RNA) where: Base-Base interactions energy: -73.605 where: short stacking energy: -53.493 Base-Backbone interact. energy: -0.950 local terms energy: -105.974370 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -711.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.388815 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -222.063 Base-Backbone interact. energy: -0.014 local terms energy: -231.819827 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -688.693868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.693868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.693868 (E_RNA) where: Base-Base interactions energy: -462.852 where: short stacking energy: -201.792 Base-Backbone interact. energy: -0.009 local terms energy: -225.833361 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -689.388516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.388516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.388516 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -209.957 Base-Backbone interact. energy: -2.085 local terms energy: -207.030771 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -642.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.414964 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.749 local terms energy: -194.788650 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -615.374966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.374966 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -180.043 Base-Backbone interact. energy: -0.522 local terms energy: -203.468870 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -575.784885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784885 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -185.278 Base-Backbone interact. energy: 0.107 local terms energy: -195.976845 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -506.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.016116 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.559 local terms energy: -140.062989 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -376.953626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.953626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953626 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.342 local terms energy: -144.740276 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -27.391 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -203.991381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991381 (E_RNA) where: Base-Base interactions energy: -74.686 where: short stacking energy: -51.111 Base-Backbone interact. energy: -1.504 local terms energy: -127.800664 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -212.511370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.511370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.511370 (E_RNA) where: Base-Base interactions energy: -90.227 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.687 local terms energy: -121.597362 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -721.758481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.758481 (E_RNA) where: Base-Base interactions energy: -502.102 where: short stacking energy: -221.805 Base-Backbone interact. energy: 1.105 local terms energy: -220.760848 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -61.843 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -691.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.745714 (E_RNA) where: Base-Base interactions energy: -470.057 where: short stacking energy: -220.041 Base-Backbone interact. energy: -0.544 local terms energy: -221.145192 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -686.113331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.113331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.113331 (E_RNA) where: Base-Base interactions energy: -473.001 where: short stacking energy: -194.884 Base-Backbone interact. energy: 1.123 local terms energy: -214.234742 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -612.731635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.731635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.731635 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.376 local terms energy: -194.497224 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -51.690 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -601.835805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.835805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835805 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.925 local terms energy: -194.585496 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -554.786141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786141 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -173.126 Base-Backbone interact. energy: -1.227 local terms energy: -185.474553 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -42.221 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -481.116376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.116376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.116376 (E_RNA) where: Base-Base interactions energy: -318.043 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.636 local terms energy: -162.437676 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -354.147225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.147225 (E_RNA) where: Base-Base interactions energy: -215.124 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.775 local terms energy: -138.247886 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -14.529 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -212.475763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475763 (E_RNA) where: Base-Base interactions energy: -74.976 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.319 local terms energy: -137.180794 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -181.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.789989 (E_RNA) where: Base-Base interactions energy: -76.777 where: short stacking energy: -44.543 Base-Backbone interact. energy: -1.463 local terms energy: -103.550073 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -717.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.142281 (E_RNA) where: Base-Base interactions energy: -500.213 where: short stacking energy: -217.453 Base-Backbone interact. energy: -0.188 local terms energy: -216.741313 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -57.684 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -677.261607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.261607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261607 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -200.749 Base-Backbone interact. energy: -0.021 local terms energy: -224.931013 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -677.664559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.664559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.664559 (E_RNA) where: Base-Base interactions energy: -474.082 where: short stacking energy: -193.712 Base-Backbone interact. energy: 0.943 local terms energy: -204.525366 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -616.565106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565106 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -180.958 Base-Backbone interact. energy: -1.590 local terms energy: -211.485255 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -617.810517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.810517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810517 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.697 local terms energy: -196.166830 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -545.670032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670032 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.308 local terms energy: -182.362727 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -18.227 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -470.339283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.339283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.339283 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -153.957 Base-Backbone interact. energy: -1.221 local terms energy: -166.444031 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -392.623484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.623484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623484 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.015 local terms energy: -153.421657 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -31.018 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -214.027142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.027142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.027142 (E_RNA) where: Base-Base interactions energy: -69.613 where: short stacking energy: -56.507 Base-Backbone interact. energy: 1.428 local terms energy: -145.842400 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -8.050 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -225.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.089564 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.212 local terms energy: -125.987985 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -1.644 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -706.652817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.652817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.652817 (E_RNA) where: Base-Base interactions energy: -477.363 where: short stacking energy: -221.989 Base-Backbone interact. energy: -0.723 local terms energy: -228.566293 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -685.572167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.572167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.572167 (E_RNA) where: Base-Base interactions energy: -464.654 where: short stacking energy: -210.630 Base-Backbone interact. energy: -0.470 local terms energy: -220.447873 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -683.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.013827 (E_RNA) where: Base-Base interactions energy: -473.778 where: short stacking energy: -206.258 Base-Backbone interact. energy: -0.936 local terms energy: -208.299566 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -645.241960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.241960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.241960 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.159 local terms energy: -199.215487 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -54.329 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -615.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219857 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -184.088 Base-Backbone interact. energy: -1.710 local terms energy: -197.526530 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -60.038 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: 359 Temperature: 1.150000 Total energy: -545.539638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539638 (E_RNA) where: Base-Base interactions energy: -369.131 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.516 local terms energy: -175.891768 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.841 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -456.127244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.127244 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -129.913 Base-Backbone interact. energy: -1.175 local terms energy: -153.406211 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.842 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -378.578844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.578844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.578844 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -116.088 Base-Backbone interact. energy: -1.365 local terms energy: -151.604937 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -219.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649748 (E_RNA) where: Base-Base interactions energy: -84.647 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.724 local terms energy: -134.277984 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -185.979937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.979937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.979937 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.142 local terms energy: -108.120845 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -699.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.685644 (E_RNA) where: Base-Base interactions energy: -466.531 where: short stacking energy: -199.343 Base-Backbone interact. energy: -0.370 local terms energy: -232.784114 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -36.447 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -684.488598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.488598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.488598 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -200.368 Base-Backbone interact. energy: -1.269 local terms energy: -226.008049 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -60.125 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: 360 Temperature: 1.000000 Total energy: -676.821564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.821564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.821564 (E_RNA) where: Base-Base interactions energy: -481.481 where: short stacking energy: -211.574 Base-Backbone interact. energy: 0.788 local terms energy: -196.128500 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -635.531996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.531996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531996 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.731 local terms energy: -189.063238 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -625.760382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.760382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760382 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -188.619 Base-Backbone interact. energy: -0.371 local terms energy: -217.863753 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -61.589 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -531.258860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258860 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.116 local terms energy: -182.204872 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -523.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932294 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.563 local terms energy: -180.070620 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -385.262584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262584 (E_RNA) where: Base-Base interactions energy: -240.727 where: short stacking energy: -123.676 Base-Backbone interact. energy: 0.370 local terms energy: -144.906089 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -189.178335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.178335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.178335 (E_RNA) where: Base-Base interactions energy: -73.750 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.609 local terms energy: -114.818811 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -190.795979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795979 (E_RNA) where: Base-Base interactions energy: -81.527 where: short stacking energy: -74.857 Base-Backbone interact. energy: -1.105 local terms energy: -108.164366 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -2.381 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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -717.579082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.579082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.579082 (E_RNA) where: Base-Base interactions energy: -486.094 where: short stacking energy: -227.515 Base-Backbone interact. energy: -0.771 local terms energy: -230.713887 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -703.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.795970 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -213.605 Base-Backbone interact. energy: -0.560 local terms energy: -238.415470 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -688.343656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.343656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.343656 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -204.051 Base-Backbone interact. energy: -0.879 local terms energy: -219.982393 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.750548 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.081 local terms energy: -194.452765 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -620.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.845031 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.662 local terms energy: -201.768361 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -520.369809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.369809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.369809 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.211 local terms energy: -166.596526 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -19.287 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -520.281772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281772 (E_RNA) where: Base-Base interactions energy: -338.856 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.607 local terms energy: -180.818013 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -375.810933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.810933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.810933 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -115.874 Base-Backbone interact. energy: 0.650 local terms energy: -150.418713 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -22.574 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -225.624016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.624016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.624016 (E_RNA) where: Base-Base interactions energy: -97.229 where: short stacking energy: -76.758 Base-Backbone interact. energy: 0.359 local terms energy: -128.754349 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -205.277272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277272 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -52.150 Base-Backbone interact. energy: -2.716 local terms energy: -132.098916 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: 7.567 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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -719.679251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.679251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.679251 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -218.593 Base-Backbone interact. energy: -0.737 local terms energy: -227.108621 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -62.352 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: 362 Temperature: 0.950000 Total energy: -698.237122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.237122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.237122 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -212.174 Base-Backbone interact. energy: -0.087 local terms energy: -214.992309 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -33.755 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -679.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.347671 (E_RNA) where: Base-Base interactions energy: -464.179 where: short stacking energy: -201.082 Base-Backbone interact. energy: -0.348 local terms energy: -214.820534 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.961097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961097 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.544 local terms energy: -192.955448 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -631.811317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.811317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.811317 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -195.931 Base-Backbone interact. energy: 0.307 local terms energy: -210.013211 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -534.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321651 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.300 local terms energy: -172.402672 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -501.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264389 (E_RNA) where: Base-Base interactions energy: -343.455 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.264 local terms energy: -157.545262 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -401.397024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.397024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.397024 (E_RNA) where: Base-Base interactions energy: -254.217 where: short stacking energy: -114.687 Base-Backbone interact. energy: -1.157 local terms energy: -146.023443 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -191.421458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.421458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.421458 (E_RNA) where: Base-Base interactions energy: -79.934 where: short stacking energy: -59.010 Base-Backbone interact. energy: 0.939 local terms energy: -112.426047 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: 6.060 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -205.557267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.557267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.557267 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -35.886 Base-Backbone interact. energy: 1.420 local terms energy: -115.313917 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: 9.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -719.080953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.080953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.080953 (E_RNA) where: Base-Base interactions energy: -492.890 where: short stacking energy: -228.781 Base-Backbone interact. energy: -0.047 local terms energy: -226.144023 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -68.854 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -698.663510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.663510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.663510 (E_RNA) where: Base-Base interactions energy: -483.271 where: short stacking energy: -216.432 Base-Backbone interact. energy: 1.651 local terms energy: -217.043508 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -683.989265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.989265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.989265 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -209.684 Base-Backbone interact. energy: -0.991 local terms energy: -211.166703 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -63.624 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -650.760680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.760680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.760680 (E_RNA) where: Base-Base interactions energy: -454.338 where: short stacking energy: -192.439 Base-Backbone interact. energy: -1.212 local terms energy: -195.210738 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -574.500750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500750 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.044 local terms energy: -190.853482 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -497.617073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.617073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.617073 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -140.301 Base-Backbone interact. energy: 1.995 local terms energy: -163.622710 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -34.222 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -480.325778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.325778 (E_RNA) where: Base-Base interactions energy: -312.447 where: short stacking energy: -136.260 Base-Backbone interact. energy: -1.061 local terms energy: -166.817680 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -375.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.012796 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -95.100 Base-Backbone interact. energy: -1.815 local terms energy: -137.587766 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -14.823 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -216.440851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440851 (E_RNA) where: Base-Base interactions energy: -108.347 where: short stacking energy: -64.196 Base-Backbone interact. energy: 0.789 local terms energy: -108.883304 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -183.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.318181 (E_RNA) where: Base-Base interactions energy: -71.283 where: short stacking energy: -55.004 Base-Backbone interact. energy: 6.435 local terms energy: -118.470671 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: 13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -705.894467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894467 (E_RNA) where: Base-Base interactions energy: -476.451 where: short stacking energy: -207.420 Base-Backbone interact. energy: -0.940 local terms energy: -228.503541 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -708.834714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.834714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.834714 (E_RNA) where: Base-Base interactions energy: -486.963 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.125 local terms energy: -221.746143 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -665.628903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.628903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.628903 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -198.922 Base-Backbone interact. energy: -0.241 local terms energy: -217.096606 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -625.890691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.890691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.890691 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -184.194 Base-Backbone interact. energy: -1.372 local terms energy: -202.075287 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -53.262 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.467027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467027 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -182.721 Base-Backbone interact. energy: -0.338 local terms energy: -178.135231 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.049 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -541.225775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225775 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -161.160 Base-Backbone interact. energy: 2.363 local terms energy: -181.659671 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -36.445 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -512.134461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.134461 (E_RNA) where: Base-Base interactions energy: -338.900 where: short stacking energy: -154.687 Base-Backbone interact. energy: -1.828 local terms energy: -171.406452 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -373.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772039 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -106.166 Base-Backbone interact. energy: -2.715 local terms energy: -144.879058 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -20.598 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -201.039023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.039023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039023 (E_RNA) where: Base-Base interactions energy: -56.900 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.592 local terms energy: -143.547081 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -185.064540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.064540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064540 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.526 local terms energy: -119.175967 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: 0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -697.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.451480 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -216.939 Base-Backbone interact. energy: -0.263 local terms energy: -219.261393 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -61.233 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -690.179125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.179125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.179125 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -188.689 Base-Backbone interact. energy: -1.347 local terms energy: -214.136844 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -648.613608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.613608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.613608 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -191.270 Base-Backbone interact. energy: 0.277 local terms energy: -212.926303 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -601.863419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863419 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -184.837 Base-Backbone interact. energy: -0.364 local terms energy: -196.496455 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -629.720458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.720458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.720458 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.431 local terms energy: -200.541981 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -53.303 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -508.758100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758100 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.719 local terms energy: -177.375454 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -522.685572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.685572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685572 (E_RNA) where: Base-Base interactions energy: -338.280 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.583 local terms energy: -183.822346 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -366.575405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.575405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.575405 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -107.869 Base-Backbone interact. energy: 1.938 local terms energy: -149.773871 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -16.341 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -185.792970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.792970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.792970 (E_RNA) where: Base-Base interactions energy: -64.922 where: short stacking energy: -57.022 Base-Backbone interact. energy: -1.837 local terms energy: -119.033746 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -189.527768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.527768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.527768 (E_RNA) where: Base-Base interactions energy: -84.587 where: short stacking energy: -45.851 Base-Backbone interact. energy: 0.802 local terms energy: -105.742376 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -705.462546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.462546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.462546 (E_RNA) where: Base-Base interactions energy: -485.007 where: short stacking energy: -236.117 Base-Backbone interact. energy: -0.066 local terms energy: -220.389708 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -688.362474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.362474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.362474 (E_RNA) where: Base-Base interactions energy: -473.004 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.127 local terms energy: -215.231925 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -663.731195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.731195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731195 (E_RNA) where: Base-Base interactions energy: -467.567 where: short stacking energy: -199.712 Base-Backbone interact. energy: -0.089 local terms energy: -196.075164 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -604.164661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164661 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -184.925 Base-Backbone interact. energy: 0.440 local terms energy: -182.584062 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -625.271867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.271867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.271867 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -187.270 Base-Backbone interact. energy: -1.014 local terms energy: -200.637955 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751611 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -164.288 Base-Backbone interact. energy: 0.702 local terms energy: -182.715447 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -42.151 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.445324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445324 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.842 local terms energy: -191.626794 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.757 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -384.324345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.324345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.324345 (E_RNA) where: Base-Base interactions energy: -227.025 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.029 local terms energy: -157.270757 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -180.788594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.788594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.788594 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.586 local terms energy: -128.312676 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: 8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -196.538413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.538413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.538413 (E_RNA) where: Base-Base interactions energy: -69.671 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.323 local terms energy: -126.544807 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -707.528161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.528161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.528161 (E_RNA) where: Base-Base interactions energy: -484.208 where: short stacking energy: -212.927 Base-Backbone interact. energy: 0.611 local terms energy: -223.930509 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -695.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.703393 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -216.939 Base-Backbone interact. energy: -1.619 local terms energy: -210.250092 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -61.566 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -678.817144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.817144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.817144 (E_RNA) where: Base-Base interactions energy: -465.203 where: short stacking energy: -194.218 Base-Backbone interact. energy: -0.237 local terms energy: -213.377001 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -637.235325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.235325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.235325 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -192.091 Base-Backbone interact. energy: -1.009 local terms energy: -201.737311 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -605.803421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803421 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -176.475 Base-Backbone interact. energy: 0.779 local terms energy: -199.669406 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -524.949483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.949483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.949483 (E_RNA) where: Base-Base interactions energy: -336.181 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.890 local terms energy: -187.878339 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -539.395418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395418 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.432 local terms energy: -185.923361 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -352.128374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.128374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.128374 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.016 local terms energy: -135.845990 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -183.356140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.356140 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.214 local terms energy: -111.177626 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -188.241941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.241941 (E_RNA) where: Base-Base interactions energy: -71.751 where: short stacking energy: -68.408 Base-Backbone interact. energy: 0.577 local terms energy: -117.067559 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -702.647268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.647268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.647268 (E_RNA) where: Base-Base interactions energy: -480.149 where: short stacking energy: -213.404 Base-Backbone interact. energy: -1.039 local terms energy: -221.459336 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -699.634128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.634128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.634128 (E_RNA) where: Base-Base interactions energy: -481.725 where: short stacking energy: -220.392 Base-Backbone interact. energy: -0.104 local terms energy: -217.805408 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -661.680630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.680630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.680630 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -195.013 Base-Backbone interact. energy: -0.086 local terms energy: -214.750687 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -658.031690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.031690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.031690 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -186.754 Base-Backbone interact. energy: -0.422 local terms energy: -208.923535 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -58.304 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -614.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212541 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -192.415 Base-Backbone interact. energy: 0.473 local terms energy: -208.853718 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -58.487 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -512.354471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.354471 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -150.828 Base-Backbone interact. energy: 0.306 local terms energy: -172.558785 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -540.722457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722457 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.213 local terms energy: -177.396406 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -386.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.864838 (E_RNA) where: Base-Base interactions energy: -241.379 where: short stacking energy: -117.498 Base-Backbone interact. energy: 4.577 local terms energy: -150.062479 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -25.622 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: 368 Temperature: 1.300000 Total energy: -185.377731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.377731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.377731 (E_RNA) where: Base-Base interactions energy: -77.152 where: short stacking energy: -68.703 Base-Backbone interact. energy: -1.193 local terms energy: -107.033083 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: 8.004 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -217.382723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.382723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382723 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.345 local terms energy: -114.073939 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -700.442209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.442209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.442209 (E_RNA) where: Base-Base interactions energy: -489.894 where: short stacking energy: -215.531 Base-Backbone interact. energy: -0.630 local terms energy: -209.918583 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -30.778 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -687.566879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.566879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.566879 (E_RNA) where: Base-Base interactions energy: -465.493 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.497 local terms energy: -221.577637 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -63.307 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -670.371688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.371688 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -211.300 Base-Backbone interact. energy: -1.360 local terms energy: -216.897177 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -631.303625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.303625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.303625 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.427 local terms energy: -187.650861 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.503 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -619.630845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.630845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.630845 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.464 local terms energy: -189.056702 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.948 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -536.782946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782946 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -158.164 Base-Backbone interact. energy: -1.387 local terms energy: -184.542603 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -474.618602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618602 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.284 local terms energy: -170.128116 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -29.990 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -362.358976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.358976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.358976 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -96.004 Base-Backbone interact. energy: 0.725 local terms energy: -163.656361 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -184.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.007496 (E_RNA) where: Base-Base interactions energy: -66.782 where: short stacking energy: -51.233 Base-Backbone interact. energy: -1.456 local terms energy: -115.769517 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: 0.310 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -196.019960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.019960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.019960 (E_RNA) where: Base-Base interactions energy: -86.757 where: short stacking energy: -56.843 Base-Backbone interact. energy: 2.946 local terms energy: -112.208621 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -712.301921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.301921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.301921 (E_RNA) where: Base-Base interactions energy: -491.057 where: short stacking energy: -221.600 Base-Backbone interact. energy: -0.881 local terms energy: -220.363988 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -710.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.553005 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -222.872 Base-Backbone interact. energy: 0.150 local terms energy: -211.333993 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -674.224176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.224176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.224176 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -195.795 Base-Backbone interact. energy: -0.668 local terms energy: -222.905322 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -35.744 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -638.460912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.460912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.460912 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -180.872 Base-Backbone interact. energy: -0.265 local terms energy: -206.682433 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -616.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.795820 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -172.454 Base-Backbone interact. energy: -1.650 local terms energy: -182.150350 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -560.157611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157611 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.696 local terms energy: -186.732036 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.417 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -361.824400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.824400 (E_RNA) where: Base-Base interactions energy: -220.860 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.653 local terms energy: -140.311610 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -17.230 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -437.800557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.800557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.800557 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.308 local terms energy: -151.948664 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -259.009210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.009210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.009210 (E_RNA) where: Base-Base interactions energy: -126.037 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.551 local terms energy: -132.421875 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -198.214812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.214812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.214812 (E_RNA) where: Base-Base interactions energy: -80.735 where: short stacking energy: -69.999 Base-Backbone interact. energy: 0.311 local terms energy: -117.790745 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -1.683 tors. eta vs tors. theta energy: -7.566 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -722.371524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.371524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.371524 (E_RNA) where: Base-Base interactions energy: -491.512 where: short stacking energy: -227.634 Base-Backbone interact. energy: -0.924 local terms energy: -229.935462 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -64.111 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -696.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.790820 (E_RNA) where: Base-Base interactions energy: -477.240 where: short stacking energy: -195.614 Base-Backbone interact. energy: -0.904 local terms energy: -218.646730 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -665.623319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.623319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.623319 (E_RNA) where: Base-Base interactions energy: -456.490 where: short stacking energy: -196.325 Base-Backbone interact. energy: -0.479 local terms energy: -208.653675 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -649.230408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.230408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.230408 (E_RNA) where: Base-Base interactions energy: -453.337 where: short stacking energy: -205.957 Base-Backbone interact. energy: 0.054 local terms energy: -195.947320 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -20.944 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: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -624.010004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010004 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -181.888 Base-Backbone interact. energy: 0.757 local terms energy: -187.400848 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -42.633 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -560.149520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149520 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.886 local terms energy: -197.477781 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -394.852207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.852207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852207 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -108.148 Base-Backbone interact. energy: -1.274 local terms energy: -157.484614 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -439.995010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.995010 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -129.152 Base-Backbone interact. energy: 0.258 local terms energy: -162.831849 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -208.101708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.101708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.101708 (E_RNA) where: Base-Base interactions energy: -74.125 where: short stacking energy: -56.340 Base-Backbone interact. energy: 1.366 local terms energy: -135.342460 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -225.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507042 (E_RNA) where: Base-Base interactions energy: -105.710 where: short stacking energy: -58.151 Base-Backbone interact. energy: -1.036 local terms energy: -118.760310 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -716.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.294795 (E_RNA) where: Base-Base interactions energy: -497.710 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.538 local terms energy: -218.046521 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -693.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.129136 (E_RNA) where: Base-Base interactions energy: -490.532 where: short stacking energy: -192.618 Base-Backbone interact. energy: -0.396 local terms energy: -202.201574 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -644.271799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.271799 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -194.826 Base-Backbone interact. energy: -0.238 local terms energy: -202.923931 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -26.089 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -653.130941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.130941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.130941 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -193.263 Base-Backbone interact. energy: -0.736 local terms energy: -213.560825 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -57.201 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -582.363125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363125 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -177.915 Base-Backbone interact. energy: -0.246 local terms energy: -180.024687 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -43.829 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -595.492708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492708 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -166.232 Base-Backbone interact. energy: -2.441 local terms energy: -180.757860 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -481.450352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450352 (E_RNA) where: Base-Base interactions energy: -313.541 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.894 local terms energy: -167.015254 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.258 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -382.846367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.846367 (E_RNA) where: Base-Base interactions energy: -232.729 where: short stacking energy: -105.314 Base-Backbone interact. energy: -1.343 local terms energy: -148.774303 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -25.171 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -261.390520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.390520 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -71.959 Base-Backbone interact. energy: 1.234 local terms energy: -115.974051 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -184.498376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.498376 (E_RNA) where: Base-Base interactions energy: -73.766 where: short stacking energy: -50.134 Base-Backbone interact. energy: 0.660 local terms energy: -111.392369 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -724.150096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.150096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.150096 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -231.030 Base-Backbone interact. energy: -0.814 local terms energy: -234.142389 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -68.674 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -695.374664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.374664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.374664 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -195.140 Base-Backbone interact. energy: -1.223 local terms energy: -211.958340 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -648.485661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.485661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.485661 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.124 local terms energy: -208.495979 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -28.779 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -649.018003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.018003 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -185.293 Base-Backbone interact. energy: -2.378 local terms energy: -203.346845 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277948 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -181.407 Base-Backbone interact. energy: -0.528 local terms energy: -191.057137 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -589.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566294 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.470 local terms energy: -182.575515 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -468.664294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.664294 (E_RNA) where: Base-Base interactions energy: -296.045 where: short stacking energy: -146.131 Base-Backbone interact. energy: 0.288 local terms energy: -172.907132 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.446 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -393.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246517 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -103.853 Base-Backbone interact. energy: -0.891 local terms energy: -137.562494 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -21.375 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: 373 Temperature: 1.300000 Total energy: -288.522174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.522174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522174 (E_RNA) where: Base-Base interactions energy: -150.896 where: short stacking energy: -81.832 Base-Backbone interact. energy: -1.218 local terms energy: -136.407912 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -190.390452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.390452 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -40.559 Base-Backbone interact. energy: -1.663 local terms energy: -120.137498 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: 3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -716.820228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.820228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.820228 (E_RNA) where: Base-Base interactions energy: -504.897 where: short stacking energy: -205.268 Base-Backbone interact. energy: -1.731 local terms energy: -210.192884 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -56.974 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -695.479131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.479131 (E_RNA) where: Base-Base interactions energy: -471.694 where: short stacking energy: -223.829 Base-Backbone interact. energy: -0.113 local terms energy: -223.672176 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -632.445057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.445057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.445057 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -195.271 Base-Backbone interact. energy: 0.081 local terms energy: -208.817184 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -57.618 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -634.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.260733 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.193 local terms energy: -191.308837 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -609.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763848 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -162.032 Base-Backbone interact. energy: 2.056 local terms energy: -192.650506 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -571.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353024 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.881 local terms energy: -196.730085 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -23.865 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -458.482497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482497 (E_RNA) where: Base-Base interactions energy: -293.302 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.382 local terms energy: -164.797928 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -32.345 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -440.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399539 (E_RNA) where: Base-Base interactions energy: -285.796 where: short stacking energy: -135.138 Base-Backbone interact. energy: 4.423 local terms energy: -159.026892 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -29.037 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -236.077274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.077274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.077274 (E_RNA) where: Base-Base interactions energy: -118.844 where: short stacking energy: -88.028 Base-Backbone interact. energy: 1.416 local terms energy: -118.649137 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -9.792 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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -187.336089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.336089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.336089 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -56.910 Base-Backbone interact. energy: 2.468 local terms energy: -108.061005 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: 3.458 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -724.729932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.729932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.729932 (E_RNA) where: Base-Base interactions energy: -504.459 where: short stacking energy: -203.389 Base-Backbone interact. energy: -1.236 local terms energy: -219.035173 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -692.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.011640 (E_RNA) where: Base-Base interactions energy: -482.886 where: short stacking energy: -211.020 Base-Backbone interact. energy: -0.147 local terms energy: -208.979017 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -654.447186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447186 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -188.383 Base-Backbone interact. energy: 0.618 local terms energy: -219.503285 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -58.474 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -656.179456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.179456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.179456 (E_RNA) where: Base-Base interactions energy: -461.329 where: short stacking energy: -182.447 Base-Backbone interact. energy: -0.327 local terms energy: -194.522769 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -49.324 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -637.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.749016 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.283 local terms energy: -199.300145 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -539.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.569141 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -170.669 Base-Backbone interact. energy: 3.927 local terms energy: -182.938783 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -469.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238785 (E_RNA) where: Base-Base interactions energy: -301.757 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.100 local terms energy: -167.581690 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -23.074 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -444.353930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.353930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.353930 (E_RNA) where: Base-Base interactions energy: -293.197 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.125 local terms energy: -151.281749 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -182.134761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.134761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.134761 (E_RNA) where: Base-Base interactions energy: -76.068 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.652 local terms energy: -105.414380 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -201.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.806186 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.533 local terms energy: -139.352745 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -715.121342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.121342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.121342 (E_RNA) where: Base-Base interactions energy: -481.856 where: short stacking energy: -216.759 Base-Backbone interact. energy: -0.946 local terms energy: -232.319885 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -715.376723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.376723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.376723 (E_RNA) where: Base-Base interactions energy: -512.075 where: short stacking energy: -206.097 Base-Backbone interact. energy: -1.169 local terms energy: -202.132617 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -56.361 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -647.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.670539 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -188.074 Base-Backbone interact. energy: -1.000 local terms energy: -186.486262 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -614.314018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.314018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.314018 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -183.055 Base-Backbone interact. energy: -0.391 local terms energy: -196.665560 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -613.780054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.780054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780054 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.846 local terms energy: -174.616970 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -47.205 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -542.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505635 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -173.393 Base-Backbone interact. energy: 2.630 local terms energy: -186.512452 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -463.044338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.044338 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.251 local terms energy: -151.890225 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -27.678 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -375.652480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.652480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.652480 (E_RNA) where: Base-Base interactions energy: -230.870 where: short stacking energy: -111.980 Base-Backbone interact. energy: 0.710 local terms energy: -145.492470 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -184.911370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.911370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.911370 (E_RNA) where: Base-Base interactions energy: -64.550 where: short stacking energy: -57.873 Base-Backbone interact. energy: -1.153 local terms energy: -119.208586 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -183.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.452871 (E_RNA) where: Base-Base interactions energy: -57.373 where: short stacking energy: -44.785 Base-Backbone interact. energy: -1.121 local terms energy: -124.958733 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -715.308828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.308828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.308828 (E_RNA) where: Base-Base interactions energy: -488.801 where: short stacking energy: -227.420 Base-Backbone interact. energy: -0.320 local terms energy: -226.188092 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -67.617 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -676.905107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.905107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.905107 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -199.247 Base-Backbone interact. energy: -0.911 local terms energy: -219.197425 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -699.644295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.644295 (E_RNA) where: Base-Base interactions energy: -496.446 where: short stacking energy: -198.190 Base-Backbone interact. energy: -0.162 local terms energy: -203.037039 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -619.481002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.481002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.481002 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -170.818 Base-Backbone interact. energy: 1.310 local terms energy: -195.836723 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -613.383518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.383518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383518 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -169.624 Base-Backbone interact. energy: -1.698 local terms energy: -196.441035 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -490.081551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081551 (E_RNA) where: Base-Base interactions energy: -324.624 where: short stacking energy: -136.302 Base-Backbone interact. energy: -1.141 local terms energy: -164.317230 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -32.395 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: 377 Temperature: 1.200000 Total energy: -539.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128363 (E_RNA) where: Base-Base interactions energy: -350.206 where: short stacking energy: -166.522 Base-Backbone interact. energy: -1.491 local terms energy: -187.430771 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -358.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.495695 (E_RNA) where: Base-Base interactions energy: -204.562 where: short stacking energy: -99.888 Base-Backbone interact. energy: -0.409 local terms energy: -153.524178 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -205.359803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359803 (E_RNA) where: Base-Base interactions energy: -78.215 where: short stacking energy: -54.755 Base-Backbone interact. energy: 3.590 local terms energy: -130.734608 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: 7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -209.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.794818 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.768 local terms energy: -134.363084 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -704.344580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.344580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.344580 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -211.804 Base-Backbone interact. energy: -0.906 local terms energy: -207.888436 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -33.313 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -695.862809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.862809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.862809 (E_RNA) where: Base-Base interactions energy: -477.497 where: short stacking energy: -206.587 Base-Backbone interact. energy: 1.606 local terms energy: -219.971689 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -698.419683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.419683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.419683 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -195.846 Base-Backbone interact. energy: -0.399 local terms energy: -219.794203 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -639.410866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.410866 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -184.398 Base-Backbone interact. energy: -0.723 local terms energy: -187.456751 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -55.157 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -598.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497869 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -178.722 Base-Backbone interact. energy: -0.515 local terms energy: -185.815003 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.106 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -493.178480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.178480 (E_RNA) where: Base-Base interactions energy: -321.661 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.361 local terms energy: -171.156829 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -527.697901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697901 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.919 local terms energy: -177.026473 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.607 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -374.979442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979442 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.430 local terms energy: -148.555096 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -202.567559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567559 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -56.249 Base-Backbone interact. energy: 0.342 local terms energy: -126.918770 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -194.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.809506 (E_RNA) where: Base-Base interactions energy: -75.994 where: short stacking energy: -73.652 Base-Backbone interact. energy: 0.116 local terms energy: -118.931656 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: 5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -708.855205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.855205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.855205 (E_RNA) where: Base-Base interactions energy: -487.188 where: short stacking energy: -205.669 Base-Backbone interact. energy: -0.442 local terms energy: -221.224803 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -701.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.477156 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -213.388 Base-Backbone interact. energy: -0.106 local terms energy: -217.908121 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -59.621 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -697.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.238088 (E_RNA) where: Base-Base interactions energy: -475.824 where: short stacking energy: -210.253 Base-Backbone interact. energy: -1.107 local terms energy: -220.307495 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -654.056663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.056663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.056663 (E_RNA) where: Base-Base interactions energy: -454.020 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.652 local terms energy: -199.384519 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -610.685447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.685447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685447 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -182.091 Base-Backbone interact. energy: -0.783 local terms energy: -198.710826 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -543.927289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927289 (E_RNA) where: Base-Base interactions energy: -352.717 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.298 local terms energy: -190.911642 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -469.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408409 (E_RNA) where: Base-Base interactions energy: -290.643 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.222 local terms energy: -178.542877 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -378.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075078 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -118.564 Base-Backbone interact. energy: 0.121 local terms energy: -149.443954 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -27.865 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -204.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.740588 (E_RNA) where: Base-Base interactions energy: -95.632 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.511 local terms energy: -108.597985 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -208.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.242136 (E_RNA) where: Base-Base interactions energy: -96.074 where: short stacking energy: -57.709 Base-Backbone interact. energy: -1.846 local terms energy: -110.322088 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 2.727 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -701.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.413313 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -200.845 Base-Backbone interact. energy: 1.304 local terms energy: -211.375145 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -689.466959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.466959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.466959 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -196.928 Base-Backbone interact. energy: -1.175 local terms energy: -198.669324 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -678.250689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.250689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.250689 (E_RNA) where: Base-Base interactions energy: -468.183 where: short stacking energy: -214.084 Base-Backbone interact. energy: 0.074 local terms energy: -210.141527 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -653.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.290037 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -184.722 Base-Backbone interact. energy: 3.218 local terms energy: -202.722048 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -52.669 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -611.390283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390283 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -183.835 Base-Backbone interact. energy: -0.811 local terms energy: -191.406902 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -586.064495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064495 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.347 local terms energy: -193.528742 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -446.389112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.389112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.389112 (E_RNA) where: Base-Base interactions energy: -297.916 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.230 local terms energy: -148.243341 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -402.017254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.017254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.017254 (E_RNA) where: Base-Base interactions energy: -268.361 where: short stacking energy: -107.971 Base-Backbone interact. energy: 2.432 local terms energy: -136.088632 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -13.981 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -218.479568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.479568 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.214 local terms energy: -104.262092 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -171.731869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.731869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.731869 (E_RNA) where: Base-Base interactions energy: -58.029 where: short stacking energy: -41.192 Base-Backbone interact. energy: -1.319 local terms energy: -112.383101 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -710.908392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.908392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.908392 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -196.848 Base-Backbone interact. energy: -0.725 local terms energy: -213.760377 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -55.380 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -699.982731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.982731 (E_RNA) where: Base-Base interactions energy: -478.518 where: short stacking energy: -211.087 Base-Backbone interact. energy: -0.311 local terms energy: -221.153920 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -681.104538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.104538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.104538 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -195.406 Base-Backbone interact. energy: -1.016 local terms energy: -212.487265 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -626.813339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.813339 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.733 local terms energy: -205.472118 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -59.550 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -631.619994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.619994 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.832 local terms energy: -200.447929 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -55.205 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -530.490351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490351 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.727 local terms energy: -184.237100 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -37.727 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -449.288603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288603 (E_RNA) where: Base-Base interactions energy: -295.416 where: short stacking energy: -130.478 Base-Backbone interact. energy: -1.435 local terms energy: -152.437863 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -387.385777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.385777 (E_RNA) where: Base-Base interactions energy: -237.204 where: short stacking energy: -107.092 Base-Backbone interact. energy: -1.679 local terms energy: -148.502126 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -13.945 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: 381 Temperature: 1.300000 Total energy: -205.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.348061 (E_RNA) where: Base-Base interactions energy: -77.776 where: short stacking energy: -48.135 Base-Backbone interact. energy: 0.401 local terms energy: -127.972519 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -187.457550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.457550 (E_RNA) where: Base-Base interactions energy: -68.531 where: short stacking energy: -62.416 Base-Backbone interact. energy: 2.265 local terms energy: -121.191285 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -715.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.163638 (E_RNA) where: Base-Base interactions energy: -498.426 where: short stacking energy: -193.771 Base-Backbone interact. energy: 1.954 local terms energy: -218.691763 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -690.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.914618 (E_RNA) where: Base-Base interactions energy: -482.618 where: short stacking energy: -207.835 Base-Backbone interact. energy: -0.363 local terms energy: -207.933625 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -690.120159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.120159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.120159 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -197.759 Base-Backbone interact. energy: -1.340 local terms energy: -210.604990 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -631.970406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.970406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.970406 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -192.841 Base-Backbone interact. energy: 1.450 local terms energy: -206.849966 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -624.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824290 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -184.452 Base-Backbone interact. energy: 2.292 local terms energy: -206.434066 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -550.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015931 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.829 local terms energy: -179.641618 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -46.614 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -454.344596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.344596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.344596 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.476 local terms energy: -171.649413 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -36.851 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -372.549522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.549522 (E_RNA) where: Base-Base interactions energy: -216.058 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.310 local terms energy: -156.180971 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -202.697283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.697283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697283 (E_RNA) where: Base-Base interactions energy: -79.603 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.922 local terms energy: -122.172809 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: 1.543 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -179.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.479416 (E_RNA) where: Base-Base interactions energy: -67.109 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.293 local terms energy: -112.077496 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -712.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.318592 (E_RNA) where: Base-Base interactions energy: -485.367 where: short stacking energy: -208.764 Base-Backbone interact. energy: -0.716 local terms energy: -226.235969 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -30.743 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: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -699.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.696624 (E_RNA) where: Base-Base interactions energy: -485.130 where: short stacking energy: -211.984 Base-Backbone interact. energy: -0.983 local terms energy: -213.584141 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -27.910 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -675.690074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.690074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.690074 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -206.357 Base-Backbone interact. energy: -0.950 local terms energy: -211.722481 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -629.955422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.955422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.955422 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.572 local terms energy: -205.865761 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -596.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694808 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -180.091 Base-Backbone interact. energy: 1.910 local terms energy: -180.415554 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -546.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881794 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -149.009 Base-Backbone interact. energy: 1.177 local terms energy: -189.693572 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -439.588618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.588618 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -123.038 Base-Backbone interact. energy: -2.973 local terms energy: -164.308237 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -27.565 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -363.943286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943286 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -91.851 Base-Backbone interact. energy: -1.480 local terms energy: -142.843841 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -212.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.508770 (E_RNA) where: Base-Base interactions energy: -79.863 where: short stacking energy: -70.891 Base-Backbone interact. energy: 3.898 local terms energy: -136.543289 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -6.780 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -190.233844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233844 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.280 local terms energy: -126.237313 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -710.333363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.333363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.333363 (E_RNA) where: Base-Base interactions energy: -490.672 where: short stacking energy: -211.125 Base-Backbone interact. energy: 0.096 local terms energy: -219.757589 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -682.778170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778170 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -197.322 Base-Backbone interact. energy: -1.195 local terms energy: -225.866610 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -29.462 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -677.923725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.923725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.923725 (E_RNA) where: Base-Base interactions energy: -459.459 where: short stacking energy: -191.435 Base-Backbone interact. energy: 1.183 local terms energy: -219.647667 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -669.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.357055 (E_RNA) where: Base-Base interactions energy: -461.732 where: short stacking energy: -196.676 Base-Backbone interact. energy: 0.357 local terms energy: -207.981696 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -572.544519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544519 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.848 local terms energy: -175.590864 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -527.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564364 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -166.694 Base-Backbone interact. energy: -1.185 local terms energy: -176.921343 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -412.118577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.118577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118577 (E_RNA) where: Base-Base interactions energy: -273.963 where: short stacking energy: -125.784 Base-Backbone interact. energy: 0.239 local terms energy: -138.394515 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -379.459435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.459435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459435 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -98.426 Base-Backbone interact. energy: -2.041 local terms energy: -153.169090 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -196.275513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.275513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.275513 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.771 local terms energy: -126.572689 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -185.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.194323 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.087 local terms energy: -115.826945 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -722.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.989600 (E_RNA) where: Base-Base interactions energy: -490.575 where: short stacking energy: -227.395 Base-Backbone interact. energy: -0.136 local terms energy: -232.278221 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -35.862 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -687.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.870726 (E_RNA) where: Base-Base interactions energy: -475.708 where: short stacking energy: -208.459 Base-Backbone interact. energy: -0.342 local terms energy: -211.820368 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -25.210 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -684.781512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.781512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.781512 (E_RNA) where: Base-Base interactions energy: -464.425 where: short stacking energy: -184.990 Base-Backbone interact. energy: -0.801 local terms energy: -219.555594 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -55.697 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -661.705063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.705063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.705063 (E_RNA) where: Base-Base interactions energy: -457.310 where: short stacking energy: -188.009 Base-Backbone interact. energy: -2.842 local terms energy: -201.553464 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -54.684 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.410330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410330 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -162.286 Base-Backbone interact. energy: -1.569 local terms energy: -186.544762 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -44.027 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.052369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052369 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.227 local terms energy: -174.744076 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -392.418215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418215 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -112.457 Base-Backbone interact. energy: -1.406 local terms energy: -144.064363 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -364.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.110389 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.661 local terms energy: -142.451038 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -251.699349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699349 (E_RNA) where: Base-Base interactions energy: -117.772 where: short stacking energy: -80.120 Base-Backbone interact. energy: -1.215 local terms energy: -132.712819 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -1.496 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: 385 Temperature: 1.350000 Total energy: -198.803643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.803643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.803643 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -48.541 Base-Backbone interact. energy: -1.277 local terms energy: -131.425650 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -718.276742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.276742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.276742 (E_RNA) where: Base-Base interactions energy: -490.940 where: short stacking energy: -225.241 Base-Backbone interact. energy: -0.687 local terms energy: -226.649823 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -27.918 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -705.229090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.229090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.229090 (E_RNA) where: Base-Base interactions energy: -484.414 where: short stacking energy: -194.455 Base-Backbone interact. energy: -0.816 local terms energy: -219.999035 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -704.475529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.475529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475529 (E_RNA) where: Base-Base interactions energy: -489.576 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.760 local terms energy: -214.139812 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -651.376465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.376465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.376465 (E_RNA) where: Base-Base interactions energy: -454.511 where: short stacking energy: -192.090 Base-Backbone interact. energy: -0.045 local terms energy: -196.820219 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -602.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009294 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -158.174 Base-Backbone interact. energy: -1.628 local terms energy: -181.977340 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -31.537 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -546.191023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191023 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.982 local terms energy: -183.835540 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -421.697572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.697572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.697572 (E_RNA) where: Base-Base interactions energy: -262.196 where: short stacking energy: -125.019 Base-Backbone interact. energy: 0.154 local terms energy: -159.656116 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -395.512272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512272 (E_RNA) where: Base-Base interactions energy: -242.088 where: short stacking energy: -116.850 Base-Backbone interact. energy: 3.431 local terms energy: -156.854779 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -208.474680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.474680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.474680 (E_RNA) where: Base-Base interactions energy: -81.996 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.678 local terms energy: -125.801409 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -190.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.781553 (E_RNA) where: Base-Base interactions energy: -70.411 where: short stacking energy: -61.772 Base-Backbone interact. energy: 3.456 local terms energy: -123.827155 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: 8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -717.127110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.127110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.127110 (E_RNA) where: Base-Base interactions energy: -475.761 where: short stacking energy: -220.781 Base-Backbone interact. energy: -0.718 local terms energy: -240.647437 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -698.780922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.780922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.780922 (E_RNA) where: Base-Base interactions energy: -493.807 where: short stacking energy: -206.482 Base-Backbone interact. energy: -1.172 local terms energy: -203.801738 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -688.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.884985 (E_RNA) where: Base-Base interactions energy: -486.086 where: short stacking energy: -213.137 Base-Backbone interact. energy: 0.517 local terms energy: -203.316434 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -27.800 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -679.995124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.995124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.995124 (E_RNA) where: Base-Base interactions energy: -466.019 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.642 local terms energy: -213.333969 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -572.315454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315454 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.793 local terms energy: -174.517833 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -27.415 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -536.547809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.547809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547809 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.438 local terms energy: -184.802090 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -410.332169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.332169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.332169 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -148.286 Base-Backbone interact. energy: 2.139 local terms energy: -148.413814 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -373.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.202564 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -108.880 Base-Backbone interact. energy: -1.435 local terms energy: -143.349351 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -19.637 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -227.422754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.422754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.422754 (E_RNA) where: Base-Base interactions energy: -86.027 where: short stacking energy: -63.084 Base-Backbone interact. energy: -1.583 local terms energy: -139.813265 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -2.264 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: 387 Temperature: 1.350000 Total energy: -174.164832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.164832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.164832 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.345 local terms energy: -108.928513 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -707.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.341079 (E_RNA) where: Base-Base interactions energy: -488.040 where: short stacking energy: -221.699 Base-Backbone interact. energy: -0.759 local terms energy: -218.541866 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -65.876 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -676.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.101252 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.212 local terms energy: -201.773086 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -680.998615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.998615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.998615 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -194.498 Base-Backbone interact. energy: -0.827 local terms energy: -210.466903 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -640.530097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.530097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.530097 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.988 local terms energy: -194.707602 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -596.600218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600218 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -175.659 Base-Backbone interact. energy: -1.177 local terms energy: -195.793184 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -559.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901196 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.608 local terms energy: -176.829498 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -37.366 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -444.493634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.493634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.493634 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -110.677 Base-Backbone interact. energy: -2.336 local terms energy: -169.199004 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -412.486362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.486362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.486362 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -109.051 Base-Backbone interact. energy: 6.600 local terms energy: -158.576548 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -18.409 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -181.562687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562687 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -57.356 Base-Backbone interact. energy: -1.240 local terms energy: -111.029051 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -181.085196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.085196 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.315 local terms energy: -112.961443 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: 4.078 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -714.081188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.081188 (E_RNA) where: Base-Base interactions energy: -487.762 where: short stacking energy: -228.406 Base-Backbone interact. energy: -0.767 local terms energy: -225.551948 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -690.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.471726 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -200.934 Base-Backbone interact. energy: 1.930 local terms energy: -214.037697 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -28.458 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -661.192274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.192274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.192274 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.058 local terms energy: -207.209516 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -58.549 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -621.686724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.686724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.686724 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -182.313 Base-Backbone interact. energy: -0.805 local terms energy: -198.190993 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -627.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.038911 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -169.840 Base-Backbone interact. energy: -1.154 local terms energy: -196.998308 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -571.585665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585665 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.303 local terms energy: -182.269793 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.991 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -426.552688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.552688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.552688 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -127.267 Base-Backbone interact. energy: -3.231 local terms energy: -166.147239 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -413.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.112596 (E_RNA) where: Base-Base interactions energy: -255.862 where: short stacking energy: -125.176 Base-Backbone interact. energy: -1.743 local terms energy: -155.507829 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -203.553516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.553516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.553516 (E_RNA) where: Base-Base interactions energy: -89.216 where: short stacking energy: -69.334 Base-Backbone interact. energy: 1.016 local terms energy: -115.353505 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -194.168415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.168415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.168415 (E_RNA) where: Base-Base interactions energy: -80.431 where: short stacking energy: -61.359 Base-Backbone interact. energy: -0.431 local terms energy: -113.307074 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -722.016668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.016668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.016668 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -226.602 Base-Backbone interact. energy: -0.344 local terms energy: -229.033805 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -690.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.826223 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -209.284 Base-Backbone interact. energy: -0.927 local terms energy: -207.566100 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -63.747 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -656.740955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.740955 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -192.237 Base-Backbone interact. energy: -1.043 local terms energy: -219.192991 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -52.348 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: 390 Temperature: 1.050000 Total energy: -650.406151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.406151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.406151 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -184.250 Base-Backbone interact. energy: -0.679 local terms energy: -193.962751 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -640.272282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.272282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.272282 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.876 local terms energy: -195.368893 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -588.412302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412302 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.122 local terms energy: -182.149113 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -434.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945763 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.402 local terms energy: -161.188413 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -384.859298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.859298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.859298 (E_RNA) where: Base-Base interactions energy: -231.990 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.670 local terms energy: -152.199624 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -201.016955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.016955 (E_RNA) where: Base-Base interactions energy: -91.062 where: short stacking energy: -54.477 Base-Backbone interact. energy: -1.461 local terms energy: -108.493745 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: 3.644 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -192.514749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.514749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.514749 (E_RNA) where: Base-Base interactions energy: -71.872 where: short stacking energy: -52.647 Base-Backbone interact. energy: -2.039 local terms energy: -118.603651 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: 7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -715.501569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.501569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.501569 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -221.301 Base-Backbone interact. energy: -0.124 local terms energy: -230.893332 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -697.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.812521 (E_RNA) where: Base-Base interactions energy: -488.393 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.244 local terms energy: -209.174918 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -31.231 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -636.809342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.809342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.809342 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -193.087 Base-Backbone interact. energy: -2.543 local terms energy: -202.366588 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -652.872160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.872160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.872160 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -179.098 Base-Backbone interact. energy: -1.315 local terms energy: -211.855275 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -54.796 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: 391 Temperature: 1.100000 Total energy: -650.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.446694 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -198.936 Base-Backbone interact. energy: 3.025 local terms energy: -210.823061 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -60.681 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -611.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686600 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.432 local terms energy: -188.238582 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -444.747159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.747159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.747159 (E_RNA) where: Base-Base interactions energy: -280.658 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.845 local terms energy: -163.244193 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -32.685 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -372.446843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446843 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -97.467 Base-Backbone interact. energy: 1.821 local terms energy: -147.922518 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -197.044381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.044381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.044381 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.035 local terms energy: -131.888555 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -166.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.199575 (E_RNA) where: Base-Base interactions energy: -41.053 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.650 local terms energy: -124.496749 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: 12.915 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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -716.477051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.477051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.477051 (E_RNA) where: Base-Base interactions energy: -482.964 where: short stacking energy: -226.422 Base-Backbone interact. energy: -0.635 local terms energy: -232.877343 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -65.674 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -678.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.939379 (E_RNA) where: Base-Base interactions energy: -472.418 where: short stacking energy: -201.732 Base-Backbone interact. energy: -0.837 local terms energy: -205.684294 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -671.157439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.157439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.157439 (E_RNA) where: Base-Base interactions energy: -480.034 where: short stacking energy: -191.763 Base-Backbone interact. energy: -1.527 local terms energy: -189.596223 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -20.889 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -638.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.172763 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -189.178 Base-Backbone interact. energy: -1.139 local terms energy: -192.758583 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -633.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.505207 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -189.173 Base-Backbone interact. energy: -0.253 local terms energy: -204.738230 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -605.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024743 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -173.123 Base-Backbone interact. energy: -2.484 local terms energy: -193.150402 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -46.078 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -402.015113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.015113 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -116.314 Base-Backbone interact. energy: 0.271 local terms energy: -156.036967 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -418.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.799455 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -106.148 Base-Backbone interact. energy: 0.139 local terms energy: -161.226447 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -184.953281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.953281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.953281 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -52.586 Base-Backbone interact. energy: -0.681 local terms energy: -105.522870 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -1.391 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -195.631994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.631994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631994 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -64.412 Base-Backbone interact. energy: 1.386 local terms energy: -130.349353 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -714.291564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.291564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.291564 (E_RNA) where: Base-Base interactions energy: -489.942 where: short stacking energy: -217.464 Base-Backbone interact. energy: -0.383 local terms energy: -223.966865 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -63.989 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -697.739295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.739295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.739295 (E_RNA) where: Base-Base interactions energy: -487.046 where: short stacking energy: -210.949 Base-Backbone interact. energy: -1.011 local terms energy: -209.682020 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -657.627514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.627514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.627514 (E_RNA) where: Base-Base interactions energy: -459.634 where: short stacking energy: -204.029 Base-Backbone interact. energy: 0.489 local terms energy: -198.482460 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -52.274 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -643.029629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.029629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.029629 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.174 local terms energy: -199.602409 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -631.736379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.736379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.736379 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.342 local terms energy: -208.986269 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -52.451 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -599.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007099 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.382 local terms energy: -189.970653 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -398.408819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.408819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.408819 (E_RNA) where: Base-Base interactions energy: -231.557 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.725 local terms energy: -166.127151 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -438.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.981430 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -140.204 Base-Backbone interact. energy: -1.577 local terms energy: -157.722286 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -196.581506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.581506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.581506 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -91.418 Base-Backbone interact. energy: -1.278 local terms energy: -101.653610 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -5.835 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -182.835945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.835945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.835945 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -66.070 Base-Backbone interact. energy: 2.188 local terms energy: -108.838897 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -705.313873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.313873 (E_RNA) where: Base-Base interactions energy: -485.603 where: short stacking energy: -223.190 Base-Backbone interact. energy: -0.100 local terms energy: -219.610835 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -690.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.980705 (E_RNA) where: Base-Base interactions energy: -485.842 where: short stacking energy: -219.299 Base-Backbone interact. energy: -1.329 local terms energy: -203.809006 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -31.782 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -665.957368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.957368 (E_RNA) where: Base-Base interactions energy: -461.473 where: short stacking energy: -200.852 Base-Backbone interact. energy: -0.252 local terms energy: -204.233192 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -636.025004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.025004 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -204.759 Base-Backbone interact. energy: -1.004 local terms energy: -195.902129 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -612.817012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817012 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -161.213 Base-Backbone interact. energy: -1.103 local terms energy: -200.719639 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -604.211155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211155 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -181.196 Base-Backbone interact. energy: -0.356 local terms energy: -200.790847 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -47.385 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -446.773785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.773785 (E_RNA) where: Base-Base interactions energy: -287.091 where: short stacking energy: -122.527 Base-Backbone interact. energy: -1.342 local terms energy: -158.341263 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -368.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271298 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.361 local terms energy: -149.598727 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -189.262259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.262259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.262259 (E_RNA) where: Base-Base interactions energy: -69.999 where: short stacking energy: -68.640 Base-Backbone interact. energy: 2.093 local terms energy: -121.356630 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -164.062920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.062920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.062920 (E_RNA) where: Base-Base interactions energy: -49.588 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.084 local terms energy: -114.390491 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -709.681407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.681407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.681407 (E_RNA) where: Base-Base interactions energy: -489.154 where: short stacking energy: -221.851 Base-Backbone interact. energy: -0.192 local terms energy: -220.335481 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -63.897 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: 395 Temperature: 0.950000 Total energy: -690.488500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.488500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.488500 (E_RNA) where: Base-Base interactions energy: -468.104 where: short stacking energy: -206.694 Base-Backbone interact. energy: -1.631 local terms energy: -220.753164 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -666.973216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.973216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.973216 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.713 local terms energy: -226.245410 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -58.474 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -662.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.811437 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -196.657 Base-Backbone interact. energy: -1.432 local terms energy: -213.487161 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -585.812785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812785 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -164.118 Base-Backbone interact. energy: 0.714 local terms energy: -183.168291 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -584.201520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201520 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.605 local terms energy: -183.088226 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.630 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -413.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.463418 (E_RNA) where: Base-Base interactions energy: -255.888 where: short stacking energy: -111.383 Base-Backbone interact. energy: -0.764 local terms energy: -156.811785 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -369.469981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469981 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.387 local terms energy: -153.535523 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -209.752947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.752947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.752947 (E_RNA) where: Base-Base interactions energy: -74.444 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.615 local terms energy: -134.694701 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -174.704586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704586 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.750 local terms energy: -110.138312 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 1.889 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -727.812647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.812647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.812647 (E_RNA) where: Base-Base interactions energy: -492.341 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.750 local terms energy: -234.721618 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -69.045 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -689.094584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.094584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.094584 (E_RNA) where: Base-Base interactions energy: -479.249 where: short stacking energy: -205.506 Base-Backbone interact. energy: -1.027 local terms energy: -208.818461 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -695.866374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.866374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.866374 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -205.647 Base-Backbone interact. energy: -0.433 local terms energy: -213.166130 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -654.164175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.164175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.164175 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -190.434 Base-Backbone interact. energy: -0.216 local terms energy: -200.148089 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.464 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -622.557910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.557910 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -195.295 Base-Backbone interact. energy: -1.304 local terms energy: -180.630175 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -55.259 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -582.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632061 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -169.530 Base-Backbone interact. energy: 1.485 local terms energy: -186.624178 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.436 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -445.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302968 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -129.930 Base-Backbone interact. energy: -1.320 local terms energy: -157.888880 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -32.143 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -398.890568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.890568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.890568 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.535 local terms energy: -151.450479 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -282.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.321888 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -86.943 Base-Backbone interact. energy: -1.549 local terms energy: -128.399983 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -8.158 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -185.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403597 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -67.521 Base-Backbone interact. energy: 0.536 local terms energy: -116.389622 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -708.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.773501 (E_RNA) where: Base-Base interactions energy: -474.896 where: short stacking energy: -213.355 Base-Backbone interact. energy: 0.213 local terms energy: -234.090603 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -699.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.249937 (E_RNA) where: Base-Base interactions energy: -483.004 where: short stacking energy: -206.411 Base-Backbone interact. energy: -1.522 local terms energy: -214.723727 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -663.139061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.139061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.139061 (E_RNA) where: Base-Base interactions energy: -449.657 where: short stacking energy: -206.286 Base-Backbone interact. energy: -0.823 local terms energy: -212.658509 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -32.006 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -650.748152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.748152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.748152 (E_RNA) where: Base-Base interactions energy: -447.682 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.718 local terms energy: -202.347919 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -609.329030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329030 (E_RNA) where: Base-Base interactions energy: -412.450 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.410 local terms energy: -196.469499 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -29.472 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -572.832440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832440 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -179.995 Base-Backbone interact. energy: -2.060 local terms energy: -169.990618 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -43.448 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -413.865178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.865178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.865178 (E_RNA) where: Base-Base interactions energy: -267.727 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.569 local terms energy: -145.569685 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -20.450 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -444.119633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.119633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.119633 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.609 local terms energy: -165.893972 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -241.921598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.921598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.921598 (E_RNA) where: Base-Base interactions energy: -117.782 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.568 local terms energy: -123.572092 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -171.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.498565 (E_RNA) where: Base-Base interactions energy: -49.393 where: short stacking energy: -48.708 Base-Backbone interact. energy: 0.001 local terms energy: -122.106468 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: 2.310 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -719.657132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.657132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.657132 (E_RNA) where: Base-Base interactions energy: -487.819 where: short stacking energy: -221.834 Base-Backbone interact. energy: -0.602 local terms energy: -231.236202 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -707.314391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.314391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.314391 (E_RNA) where: Base-Base interactions energy: -491.252 where: short stacking energy: -209.525 Base-Backbone interact. energy: -1.237 local terms energy: -214.825829 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -652.284690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.284690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.284690 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -192.864 Base-Backbone interact. energy: 0.057 local terms energy: -208.828106 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -55.558 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -643.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.632935 (E_RNA) where: Base-Base interactions energy: -446.585 where: short stacking energy: -180.678 Base-Backbone interact. energy: -2.445 local terms energy: -194.602792 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -591.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754615 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.926 local terms energy: -185.517222 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -50.658 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -565.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147042 (E_RNA) where: Base-Base interactions energy: -384.074 where: short stacking energy: -166.073 Base-Backbone interact. energy: 0.057 local terms energy: -181.129241 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -397.070689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.070689 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.637 local terms energy: -146.218834 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -23.262 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -387.783337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.783337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.783337 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -99.077 Base-Backbone interact. energy: 1.005 local terms energy: -158.084461 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -205.219012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219012 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -53.924 Base-Backbone interact. energy: 1.486 local terms energy: -122.859127 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -196.137238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.137238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.137238 (E_RNA) where: Base-Base interactions energy: -91.590 where: short stacking energy: -55.171 Base-Backbone interact. energy: 2.445 local terms energy: -106.992733 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -703.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.672085 (E_RNA) where: Base-Base interactions energy: -473.542 where: short stacking energy: -218.960 Base-Backbone interact. energy: 0.117 local terms energy: -230.247202 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -694.833554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.833554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.833554 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -211.149 Base-Backbone interact. energy: -1.318 local terms energy: -211.506467 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -670.534767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.534767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.534767 (E_RNA) where: Base-Base interactions energy: -466.694 where: short stacking energy: -192.104 Base-Backbone interact. energy: 0.620 local terms energy: -204.461389 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -636.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.207490 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -198.672 Base-Backbone interact. energy: -0.211 local terms energy: -200.242107 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -621.685042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.685042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.685042 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.112 local terms energy: -193.098421 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024653 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.146 local terms energy: -191.873267 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -24.333 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -422.950541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.950541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.950541 (E_RNA) where: Base-Base interactions energy: -261.381 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.221 local terms energy: -161.347697 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.366 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -395.176223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.176223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.176223 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -99.822 Base-Backbone interact. energy: 0.407 local terms energy: -144.805554 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -224.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180870 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.440 local terms energy: -141.475332 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -185.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.726565 (E_RNA) where: Base-Base interactions energy: -73.516 where: short stacking energy: -56.199 Base-Backbone interact. energy: 0.113 local terms energy: -112.323705 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -716.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411574 (E_RNA) where: Base-Base interactions energy: -499.646 where: short stacking energy: -229.684 Base-Backbone interact. energy: -0.004 local terms energy: -216.761857 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -698.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.881790 (E_RNA) where: Base-Base interactions energy: -491.913 where: short stacking energy: -220.877 Base-Backbone interact. energy: -1.371 local terms energy: -205.598674 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -668.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.557583 (E_RNA) where: Base-Base interactions energy: -458.096 where: short stacking energy: -199.473 Base-Backbone interact. energy: -0.546 local terms energy: -209.915307 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -58.527 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -628.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.746116 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -199.552 Base-Backbone interact. energy: -3.901 local terms energy: -203.389890 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -620.620493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.620493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620493 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.776 local terms energy: -201.835501 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -533.010268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010268 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.595 local terms energy: -175.953051 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -32.532 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -442.045073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.045073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.045073 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -143.391 Base-Backbone interact. energy: 0.249 local terms energy: -173.431157 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -32.571 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -380.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742592 (E_RNA) where: Base-Base interactions energy: -227.704 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.394 local terms energy: -152.644112 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -22.193 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -201.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843160 (E_RNA) where: Base-Base interactions energy: -90.273 where: short stacking energy: -73.444 Base-Backbone interact. energy: 4.201 local terms energy: -115.771846 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -6.464 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -176.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.092840 (E_RNA) where: Base-Base interactions energy: -56.059 where: short stacking energy: -43.189 Base-Backbone interact. energy: 0.062 local terms energy: -120.095837 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: 5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -700.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.521072 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -218.862 Base-Backbone interact. energy: -0.639 local terms energy: -227.695679 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -67.451 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -714.334720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.334720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.334720 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -214.151 Base-Backbone interact. energy: -0.940 local terms energy: -232.412476 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -689.965322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.965322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.965322 (E_RNA) where: Base-Base interactions energy: -472.685 where: short stacking energy: -210.656 Base-Backbone interact. energy: 0.397 local terms energy: -217.677939 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -647.050343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.050343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050343 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -202.847 Base-Backbone interact. energy: -0.652 local terms energy: -205.044669 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.302 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -636.354819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.354819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.354819 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.394 local terms energy: -194.991889 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -30.388 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -542.723508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723508 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.544 local terms energy: -181.212580 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -24.288 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -437.523439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.523439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523439 (E_RNA) where: Base-Base interactions energy: -267.645 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.389 local terms energy: -169.489765 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -24.360 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -362.977807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.977807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977807 (E_RNA) where: Base-Base interactions energy: -223.307 where: short stacking energy: -97.367 Base-Backbone interact. energy: -2.317 local terms energy: -137.353636 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -18.129 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -197.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.403971 (E_RNA) where: Base-Base interactions energy: -70.317 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.723 local terms energy: -126.363691 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -6.706 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -182.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.745644 (E_RNA) where: Base-Base interactions energy: -49.321 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.723 local terms energy: -132.700684 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -718.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.731438 (E_RNA) where: Base-Base interactions energy: -496.403 where: short stacking energy: -221.212 Base-Backbone interact. energy: -0.914 local terms energy: -221.414502 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -693.622160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.622160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622160 (E_RNA) where: Base-Base interactions energy: -477.932 where: short stacking energy: -214.901 Base-Backbone interact. energy: -0.210 local terms energy: -215.479880 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -660.648088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.648088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.648088 (E_RNA) where: Base-Base interactions energy: -460.831 where: short stacking energy: -190.603 Base-Backbone interact. energy: -0.368 local terms energy: -199.449606 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -25.534 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -658.624133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.624133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.624133 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.304 local terms energy: -209.542715 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -628.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.315541 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -179.822 Base-Backbone interact. energy: -1.316 local terms energy: -193.744998 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -508.877976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877976 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -144.744 Base-Backbone interact. energy: -1.447 local terms energy: -163.414288 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -441.275251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.275251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.275251 (E_RNA) where: Base-Base interactions energy: -277.787 where: short stacking energy: -135.951 Base-Backbone interact. energy: -1.169 local terms energy: -162.319169 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -388.299603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.299603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299603 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -107.480 Base-Backbone interact. energy: -1.339 local terms energy: -142.328130 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -204.687156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687156 (E_RNA) where: Base-Base interactions energy: -77.818 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.095 local terms energy: -126.774008 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -198.003355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003355 (E_RNA) where: Base-Base interactions energy: -73.413 where: short stacking energy: -66.575 Base-Backbone interact. energy: 2.403 local terms energy: -126.993491 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -721.541786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.541786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.541786 (E_RNA) where: Base-Base interactions energy: -503.782 where: short stacking energy: -217.789 Base-Backbone interact. energy: -0.046 local terms energy: -217.713742 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -62.533 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -694.031055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.031055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.031055 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -206.364 Base-Backbone interact. energy: -1.247 local terms energy: -205.395848 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -649.970124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.970124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.970124 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.592 local terms energy: -211.124495 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -642.112926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.112926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112926 (E_RNA) where: Base-Base interactions energy: -450.604 where: short stacking energy: -200.487 Base-Backbone interact. energy: -0.681 local terms energy: -190.828058 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -650.281840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.281840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.281840 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -180.705 Base-Backbone interact. energy: -0.969 local terms energy: -187.849626 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -23.148 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -487.870296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870296 (E_RNA) where: Base-Base interactions energy: -318.948 where: short stacking energy: -152.955 Base-Backbone interact. energy: 0.026 local terms energy: -168.947774 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -24.533 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -472.203059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203059 (E_RNA) where: Base-Base interactions energy: -300.115 where: short stacking energy: -129.853 Base-Backbone interact. energy: -1.063 local terms energy: -171.025560 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -33.705 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -394.739447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.739447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739447 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.182 local terms energy: -142.460713 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.194 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -201.704774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.704774 (E_RNA) where: Base-Base interactions energy: -104.459 where: short stacking energy: -52.420 Base-Backbone interact. energy: 0.815 local terms energy: -98.061238 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -196.828049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.828049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.828049 (E_RNA) where: Base-Base interactions energy: -73.407 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.582 local terms energy: -122.839501 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: 2.521 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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -715.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492830 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -218.011 Base-Backbone interact. energy: 0.065 local terms energy: -214.399227 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -54.924 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -682.966747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.966747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.966747 (E_RNA) where: Base-Base interactions energy: -463.499 where: short stacking energy: -202.120 Base-Backbone interact. energy: -0.669 local terms energy: -218.799206 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -652.791854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.791854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.791854 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -205.663 Base-Backbone interact. energy: -0.745 local terms energy: -209.994993 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -635.856329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.856329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856329 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -197.472 Base-Backbone interact. energy: -0.103 local terms energy: -192.968587 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -629.476383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.476383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.476383 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -187.295 Base-Backbone interact. energy: 0.938 local terms energy: -198.868003 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -507.504483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.504483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.504483 (E_RNA) where: Base-Base interactions energy: -326.524 where: short stacking energy: -153.359 Base-Backbone interact. energy: 0.689 local terms energy: -181.669637 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -34.563 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -430.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.710005 (E_RNA) where: Base-Base interactions energy: -275.557 where: short stacking energy: -127.126 Base-Backbone interact. energy: 2.728 local terms energy: -157.880792 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -29.149 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -402.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.122330 (E_RNA) where: Base-Base interactions energy: -252.800 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.254 local terms energy: -149.068830 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -196.084826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.084826 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -56.684 Base-Backbone interact. energy: 0.600 local terms energy: -124.755117 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -198.636715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.636715 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -69.600 Base-Backbone interact. energy: -1.077 local terms energy: -125.783688 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -7.644 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -702.908246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.908246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.908246 (E_RNA) where: Base-Base interactions energy: -492.501 where: short stacking energy: -202.011 Base-Backbone interact. energy: -2.425 local terms energy: -207.982380 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -24.649 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -660.016110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.016110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.016110 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -197.956 Base-Backbone interact. energy: -0.308 local terms energy: -209.048165 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -655.163165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.163165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.163165 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.990 local terms energy: -205.777760 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -55.575 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -661.619801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.619801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.619801 (E_RNA) where: Base-Base interactions energy: -453.085 where: short stacking energy: -195.785 Base-Backbone interact. energy: 0.566 local terms energy: -209.100944 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -31.992 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -624.468266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.468266 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -176.568 Base-Backbone interact. energy: 0.070 local terms energy: -192.775703 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -46.352 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -512.088504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088504 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.445 local terms energy: -178.635543 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -452.464746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464746 (E_RNA) where: Base-Base interactions energy: -294.817 where: short stacking energy: -128.401 Base-Backbone interact. energy: -1.918 local terms energy: -155.729738 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -27.763 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -366.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918944 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.573 local terms energy: -143.013103 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -191.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366689 (E_RNA) where: Base-Base interactions energy: -62.156 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.874 local terms energy: -128.336923 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 2.567 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -190.901212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.901212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.901212 (E_RNA) where: Base-Base interactions energy: -49.712 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.905 local terms energy: -140.284189 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: 6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -710.946692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.946692 (E_RNA) where: Base-Base interactions energy: -492.409 where: short stacking energy: -216.932 Base-Backbone interact. energy: -1.379 local terms energy: -217.158392 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -674.652005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.652005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.652005 (E_RNA) where: Base-Base interactions energy: -459.215 where: short stacking energy: -201.431 Base-Backbone interact. energy: 0.214 local terms energy: -215.650788 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -55.552 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -679.489945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.489945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.489945 (E_RNA) where: Base-Base interactions energy: -470.127 where: short stacking energy: -205.769 Base-Backbone interact. energy: -0.811 local terms energy: -208.552728 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -54.556 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -592.472388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472388 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -175.397 Base-Backbone interact. energy: 0.865 local terms energy: -206.736579 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -45.930 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -620.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.790380 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -193.098 Base-Backbone interact. energy: -1.134 local terms energy: -191.690153 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -532.252639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.252639 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -156.378 Base-Backbone interact. energy: 1.247 local terms energy: -179.317845 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -40.582 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -443.558606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.558606 (E_RNA) where: Base-Base interactions energy: -298.476 where: short stacking energy: -150.149 Base-Backbone interact. energy: 0.303 local terms energy: -145.386116 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -33.155 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -385.635843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.635843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.635843 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -108.237 Base-Backbone interact. energy: -1.249 local terms energy: -143.090131 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -185.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.278373 (E_RNA) where: Base-Base interactions energy: -73.003 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.099 local terms energy: -112.175764 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: 7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -187.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911556 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.374 local terms energy: -115.745533 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -696.999746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.999746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.999746 (E_RNA) where: Base-Base interactions energy: -483.866 where: short stacking energy: -220.409 Base-Backbone interact. energy: -1.017 local terms energy: -212.116817 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -678.645827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.645827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.645827 (E_RNA) where: Base-Base interactions energy: -454.061 where: short stacking energy: -206.183 Base-Backbone interact. energy: -0.195 local terms energy: -224.389574 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -27.112 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: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -655.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.915745 (E_RNA) where: Base-Base interactions energy: -454.554 where: short stacking energy: -201.563 Base-Backbone interact. energy: -0.278 local terms energy: -201.083319 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -608.526720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526720 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -176.537 Base-Backbone interact. energy: -1.728 local terms energy: -207.432631 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -605.878399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878399 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.094 local terms energy: -192.350683 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -532.996161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996161 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.936 local terms energy: -176.908577 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.472 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -428.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146481 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.846 local terms energy: -159.316638 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.948 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -368.614907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.614907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614907 (E_RNA) where: Base-Base interactions energy: -214.263 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.875 local terms energy: -153.476988 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -183.395844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.395844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.395844 (E_RNA) where: Base-Base interactions energy: -78.891 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.407 local terms energy: -104.098097 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: 9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -195.085945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.085945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.085945 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -52.043 Base-Backbone interact. energy: -0.218 local terms energy: -104.626125 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -708.839314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.839314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.839314 (E_RNA) where: Base-Base interactions energy: -493.084 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.892 local terms energy: -214.863699 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -675.234986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.234986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234986 (E_RNA) where: Base-Base interactions energy: -458.356 where: short stacking energy: -210.157 Base-Backbone interact. energy: -0.672 local terms energy: -216.207430 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -57.473 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: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -663.235751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.235751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.235751 (E_RNA) where: Base-Base interactions energy: -452.141 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.219 local terms energy: -210.875274 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -609.571632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571632 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -179.469 Base-Backbone interact. energy: 0.864 local terms energy: -179.516852 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -45.179 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -569.915736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915736 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.188 local terms energy: -186.661901 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -27.385 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -504.841393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841393 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -152.634 Base-Backbone interact. energy: -1.206 local terms energy: -176.363677 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -437.774295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.774295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.774295 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.058 local terms energy: -152.456169 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -29.825 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -346.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.248104 (E_RNA) where: Base-Base interactions energy: -188.826 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.330 local terms energy: -157.091662 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -196.682800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.682800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.682800 (E_RNA) where: Base-Base interactions energy: -74.938 where: short stacking energy: -57.122 Base-Backbone interact. energy: 0.829 local terms energy: -122.573521 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: 0.851 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -177.093527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.093527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.093527 (E_RNA) where: Base-Base interactions energy: -63.661 where: short stacking energy: -60.657 Base-Backbone interact. energy: -1.758 local terms energy: -111.674030 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: 8.040 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -714.191289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.191289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.191289 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -196.962 Base-Backbone interact. energy: -1.157 local terms energy: -222.179253 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.774 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -668.957696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.957696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.957696 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.560 local terms energy: -216.765374 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -57.555 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -662.424324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.424324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.424324 (E_RNA) where: Base-Base interactions energy: -460.815 where: short stacking energy: -205.097 Base-Backbone interact. energy: -0.137 local terms energy: -201.472357 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -630.063168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.063168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.063168 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -178.293 Base-Backbone interact. energy: 1.699 local terms energy: -201.534822 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -600.523247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523247 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -177.130 Base-Backbone interact. energy: 0.161 local terms energy: -198.752223 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.038 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -529.073380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073380 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -150.665 Base-Backbone interact. energy: -1.565 local terms energy: -173.608817 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -418.955529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.955529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.955529 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -141.629 Base-Backbone interact. energy: 1.830 local terms energy: -153.594248 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -374.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.022766 (E_RNA) where: Base-Base interactions energy: -216.507 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.412 local terms energy: -157.103885 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -15.596 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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -199.604136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.604136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.604136 (E_RNA) where: Base-Base interactions energy: -82.749 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.860 local terms energy: -115.995821 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: 7.787 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -194.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.360393 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.718 local terms energy: -112.466790 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -705.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.808906 (E_RNA) where: Base-Base interactions energy: -485.952 where: short stacking energy: -197.168 Base-Backbone interact. energy: 0.821 local terms energy: -220.677154 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -60.793 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -679.473054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.473054 (E_RNA) where: Base-Base interactions energy: -471.260 where: short stacking energy: -204.712 Base-Backbone interact. energy: -0.110 local terms energy: -208.103075 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -53.330 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: 410 Temperature: 1.000000 Total energy: -659.642234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.642234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.642234 (E_RNA) where: Base-Base interactions energy: -450.441 where: short stacking energy: -201.636 Base-Backbone interact. energy: -0.679 local terms energy: -208.521854 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -60.337 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -615.927838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.927838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.927838 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.890 local terms energy: -196.192661 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -43.492 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -593.720956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720956 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -190.056 Base-Backbone interact. energy: -0.368 local terms energy: -189.891111 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -53.559 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -527.973780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.973780 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.497 local terms energy: -184.210006 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.855 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -413.936258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.936258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.936258 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.498 local terms energy: -161.469786 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -304.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.786398 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.435 local terms energy: -146.642282 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -203.705602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.705602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.705602 (E_RNA) where: Base-Base interactions energy: -81.883 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.056 local terms energy: -121.766900 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.027827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.027827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.027827 (E_RNA) where: Base-Base interactions energy: -105.258 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.784 local terms energy: -97.986084 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -715.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.689061 (E_RNA) where: Base-Base interactions energy: -498.262 where: short stacking energy: -200.360 Base-Backbone interact. energy: -3.003 local terms energy: -214.424739 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -690.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.142230 (E_RNA) where: Base-Base interactions energy: -466.483 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.801 local terms energy: -222.857934 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -36.779 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -681.676708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.676708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.676708 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.855 local terms energy: -217.437770 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -62.632 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -640.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.075629 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.588 local terms energy: -198.092096 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -52.763 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.663046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663046 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -173.351 Base-Backbone interact. energy: 1.941 local terms energy: -201.202665 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666768 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.755 local terms energy: -168.355772 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -397.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.958547 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.941 local terms energy: -145.229781 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -286.332322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.332322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332322 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -70.678 Base-Backbone interact. energy: 0.947 local terms energy: -131.974088 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -214.616814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.616814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.616814 (E_RNA) where: Base-Base interactions energy: -74.384 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.605 local terms energy: -139.627534 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -221.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.999422 (E_RNA) where: Base-Base interactions energy: -104.074 where: short stacking energy: -65.272 Base-Backbone interact. energy: 3.673 local terms energy: -121.598650 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.713 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -715.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.772629 (E_RNA) where: Base-Base interactions energy: -485.373 where: short stacking energy: -222.624 Base-Backbone interact. energy: 0.028 local terms energy: -230.427039 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -702.729413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.729413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.729413 (E_RNA) where: Base-Base interactions energy: -482.539 where: short stacking energy: -206.473 Base-Backbone interact. energy: -2.463 local terms energy: -217.727320 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -675.317664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.317664 (E_RNA) where: Base-Base interactions energy: -456.114 where: short stacking energy: -215.100 Base-Backbone interact. energy: 0.536 local terms energy: -219.740179 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -63.334 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: 412 Temperature: 1.050000 Total energy: -659.338213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.338213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338213 (E_RNA) where: Base-Base interactions energy: -456.683 where: short stacking energy: -191.078 Base-Backbone interact. energy: -0.678 local terms energy: -201.977600 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -609.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737683 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.287 local terms energy: -204.501546 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -49.319 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.433335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433335 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.075 local terms energy: -183.482941 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -408.201923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.201923 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -104.697 Base-Backbone interact. energy: -1.939 local terms energy: -166.735569 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -12.295 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -327.213673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213673 (E_RNA) where: Base-Base interactions energy: -198.334 where: short stacking energy: -92.662 Base-Backbone interact. energy: 0.839 local terms energy: -129.719439 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -220.912604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.912604 (E_RNA) where: Base-Base interactions energy: -118.396 where: short stacking energy: -64.952 Base-Backbone interact. energy: 2.584 local terms energy: -105.101245 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 0.780 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -183.077907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.077907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.077907 (E_RNA) where: Base-Base interactions energy: -61.323 where: short stacking energy: -59.549 Base-Backbone interact. energy: 2.404 local terms energy: -124.158642 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -5.131 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -710.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.529593 (E_RNA) where: Base-Base interactions energy: -485.094 where: short stacking energy: -227.290 Base-Backbone interact. energy: -0.134 local terms energy: -225.301093 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -691.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.673907 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.937 local terms energy: -222.013506 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -61.310 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -668.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.681289 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.933 local terms energy: -214.120465 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -661.185760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.185760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.185760 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -196.274 Base-Backbone interact. energy: -0.851 local terms energy: -202.669480 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.943828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943828 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.139 local terms energy: -196.897290 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -564.798228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798228 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.033 local terms energy: -175.377775 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -45.664 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -409.843414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.843414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.843414 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.153 local terms energy: -154.792698 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -339.121006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.121006 (E_RNA) where: Base-Base interactions energy: -187.237 where: short stacking energy: -103.102 Base-Backbone interact. energy: 2.611 local terms energy: -154.494379 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -242.921720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.921720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.921720 (E_RNA) where: Base-Base interactions energy: -111.332 where: short stacking energy: -75.546 Base-Backbone interact. energy: 1.957 local terms energy: -133.545932 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -181.198391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.198391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.198391 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -61.263 Base-Backbone interact. energy: 2.314 local terms energy: -121.811947 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -707.154073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.154073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.154073 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -208.476 Base-Backbone interact. energy: -1.215 local terms energy: -226.893769 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -58.963 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -704.012648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.012648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.012648 (E_RNA) where: Base-Base interactions energy: -483.521 where: short stacking energy: -224.888 Base-Backbone interact. energy: -0.276 local terms energy: -220.215756 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -664.720773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.720773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.720773 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -191.839 Base-Backbone interact. energy: -0.826 local terms energy: -195.763703 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -661.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.333102 (E_RNA) where: Base-Base interactions energy: -460.852 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.156 local terms energy: -200.325021 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -58.608 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -600.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647377 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.888 local terms energy: -190.200982 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -29.286 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -531.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366205 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.375 local terms energy: -174.802212 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -417.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901665 (E_RNA) where: Base-Base interactions energy: -274.772 where: short stacking energy: -115.982 Base-Backbone interact. energy: 1.873 local terms energy: -145.002541 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -297.280184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.280184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.280184 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -97.120 Base-Backbone interact. energy: 1.722 local terms energy: -139.096333 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -204.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.592252 (E_RNA) where: Base-Base interactions energy: -87.701 where: short stacking energy: -71.135 Base-Backbone interact. energy: 1.797 local terms energy: -118.688651 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -177.534858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.534858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.534858 (E_RNA) where: Base-Base interactions energy: -70.717 where: short stacking energy: -52.944 Base-Backbone interact. energy: 8.354 local terms energy: -115.172002 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -715.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.458194 (E_RNA) where: Base-Base interactions energy: -495.151 where: short stacking energy: -219.479 Base-Backbone interact. energy: 0.993 local terms energy: -221.300752 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -701.195087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.195087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.195087 (E_RNA) where: Base-Base interactions energy: -484.602 where: short stacking energy: -225.505 Base-Backbone interact. energy: -0.180 local terms energy: -216.412767 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -647.890907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.890907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.890907 (E_RNA) where: Base-Base interactions energy: -450.074 where: short stacking energy: -177.572 Base-Backbone interact. energy: 0.038 local terms energy: -197.855693 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -660.839328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.839328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.839328 (E_RNA) where: Base-Base interactions energy: -451.281 where: short stacking energy: -200.822 Base-Backbone interact. energy: -2.380 local terms energy: -207.178693 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -610.096920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.096920 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.463 local terms energy: -194.736634 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -54.809 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -574.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415053 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -169.825 Base-Backbone interact. energy: -1.094 local terms energy: -171.752233 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -437.142558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.142558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.142558 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.327 local terms energy: -157.336106 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -303.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.948739 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.054 local terms energy: -137.334344 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -227.345790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.345790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.345790 (E_RNA) where: Base-Base interactions energy: -101.468 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.709 local terms energy: -125.168347 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -184.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.248938 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -47.855 Base-Backbone interact. energy: -1.203 local terms energy: -107.198230 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -707.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.887001 (E_RNA) where: Base-Base interactions energy: -491.592 where: short stacking energy: -217.408 Base-Backbone interact. energy: -0.371 local terms energy: -215.924101 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -60.570 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -677.933225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.933225 (E_RNA) where: Base-Base interactions energy: -475.487 where: short stacking energy: -214.545 Base-Backbone interact. energy: -0.404 local terms energy: -202.042450 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -659.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.588901 (E_RNA) where: Base-Base interactions energy: -455.613 where: short stacking energy: -207.696 Base-Backbone interact. energy: 0.613 local terms energy: -204.588753 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -655.801211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.801211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.801211 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -194.361 Base-Backbone interact. energy: -0.900 local terms energy: -206.188657 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -608.069008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069008 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.912 local terms energy: -206.608772 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -50.044 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -591.722350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722350 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.701 local terms energy: -196.154692 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -433.136753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.136753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.136753 (E_RNA) where: Base-Base interactions energy: -263.159 where: short stacking energy: -112.841 Base-Backbone interact. energy: -2.384 local terms energy: -167.594467 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -306.141429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.141429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.141429 (E_RNA) where: Base-Base interactions energy: -164.482 where: short stacking energy: -102.351 Base-Backbone interact. energy: 3.392 local terms energy: -145.050862 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -233.097648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.097648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.097648 (E_RNA) where: Base-Base interactions energy: -100.031 where: short stacking energy: -81.389 Base-Backbone interact. energy: -1.170 local terms energy: -131.896526 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -199.779071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.779071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.779071 (E_RNA) where: Base-Base interactions energy: -98.517 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.626 local terms energy: -100.635675 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -702.563756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.563756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.563756 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -194.729 Base-Backbone interact. energy: -2.108 local terms energy: -217.780095 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -678.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.110365 (E_RNA) where: Base-Base interactions energy: -472.823 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.007 local terms energy: -205.280139 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -660.890499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.890499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.890499 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.927 local terms energy: -203.747462 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -648.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.963464 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -191.477 Base-Backbone interact. energy: -1.368 local terms energy: -206.652255 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -604.970023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970023 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -179.267 Base-Backbone interact. energy: -0.101 local terms energy: -191.705056 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -563.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815534 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -160.422 Base-Backbone interact. energy: 3.037 local terms energy: -205.172768 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -433.396295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.396295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.396295 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -129.416 Base-Backbone interact. energy: 0.823 local terms energy: -166.541616 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -306.547489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.547489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.547489 (E_RNA) where: Base-Base interactions energy: -177.055 where: short stacking energy: -92.534 Base-Backbone interact. energy: 1.236 local terms energy: -130.727898 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -198.749184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.749184 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -71.033 Base-Backbone interact. energy: -1.132 local terms energy: -122.839153 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -173.922829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.922829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.922829 (E_RNA) where: Base-Base interactions energy: -64.590 where: short stacking energy: -49.984 Base-Backbone interact. energy: 0.718 local terms energy: -110.051756 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -680.141644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.141644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.141644 (E_RNA) where: Base-Base interactions energy: -457.005 where: short stacking energy: -195.079 Base-Backbone interact. energy: -1.871 local terms energy: -221.265826 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -58.556 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -694.348510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.348510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.348510 (E_RNA) where: Base-Base interactions energy: -490.220 where: short stacking energy: -198.263 Base-Backbone interact. energy: -1.285 local terms energy: -202.844032 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -52.684 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -688.171107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.171107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.171107 (E_RNA) where: Base-Base interactions energy: -490.297 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.102 local terms energy: -197.771354 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -645.227346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.227346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.227346 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -167.113 Base-Backbone interact. energy: 0.155 local terms energy: -204.350950 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -31.014 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -621.632337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.632337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.632337 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.452 local terms energy: -200.400850 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -566.719119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719119 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.681 local terms energy: -179.676578 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -43.361 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -419.563308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.563308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563308 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -131.565 Base-Backbone interact. energy: 1.202 local terms energy: -153.489897 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -291.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.495615 (E_RNA) where: Base-Base interactions energy: -169.032 where: short stacking energy: -91.472 Base-Backbone interact. energy: 1.442 local terms energy: -123.905558 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -214.349729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.349729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.349729 (E_RNA) where: Base-Base interactions energy: -87.647 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.241 local terms energy: -126.461786 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -186.354656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.354656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.354656 (E_RNA) where: Base-Base interactions energy: -72.304 where: short stacking energy: -63.849 Base-Backbone interact. energy: 1.175 local terms energy: -115.225863 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -695.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.408939 (E_RNA) where: Base-Base interactions energy: -463.014 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.512 local terms energy: -231.882803 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -33.747 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -701.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.153338 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -190.764 Base-Backbone interact. energy: -1.794 local terms energy: -214.891675 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -663.762981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.762981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.762981 (E_RNA) where: Base-Base interactions energy: -457.959 where: short stacking energy: -199.331 Base-Backbone interact. energy: 2.077 local terms energy: -207.881816 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -630.222880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222880 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -192.644 Base-Backbone interact. energy: -0.454 local terms energy: -209.011431 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -634.811879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.811879 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -164.413 Base-Backbone interact. energy: 1.535 local terms energy: -199.681503 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -48.664 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -550.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120700 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.559 local terms energy: -186.520299 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -405.166027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.166027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166027 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.459 local terms energy: -152.317249 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -246.136798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136798 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -62.291 Base-Backbone interact. energy: 0.010 local terms energy: -125.448099 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -279.201776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201776 (E_RNA) where: Base-Base interactions energy: -133.368 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.351 local terms energy: -145.483399 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -179.456337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.456337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.456337 (E_RNA) where: Base-Base interactions energy: -60.699 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.584 local terms energy: -118.172993 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -2.554 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -728.169797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.169797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.169797 (E_RNA) where: Base-Base interactions energy: -512.853 where: short stacking energy: -206.755 Base-Backbone interact. energy: -1.120 local terms energy: -214.196822 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -690.202424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.202424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.202424 (E_RNA) where: Base-Base interactions energy: -474.909 where: short stacking energy: -201.823 Base-Backbone interact. energy: -0.468 local terms energy: -214.825251 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -647.947286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.947286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.947286 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -212.941 Base-Backbone interact. energy: -0.161 local terms energy: -231.432321 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -644.089764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.089764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089764 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.166 local terms energy: -202.473947 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -54.108 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -641.912615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.912615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.912615 (E_RNA) where: Base-Base interactions energy: -453.499 where: short stacking energy: -196.332 Base-Backbone interact. energy: -1.027 local terms energy: -187.386691 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.097 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -586.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182217 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.423 local terms energy: -194.667315 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -45.716 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -415.243035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243035 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.675 local terms energy: -153.178093 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -24.077 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -274.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480840 (E_RNA) where: Base-Base interactions energy: -135.566 where: short stacking energy: -85.077 Base-Backbone interact. energy: 1.568 local terms energy: -140.482686 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -293.511150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511150 (E_RNA) where: Base-Base interactions energy: -155.774 where: short stacking energy: -109.643 Base-Backbone interact. energy: 0.712 local terms energy: -138.448939 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -13.374 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -186.746094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.746094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.746094 (E_RNA) where: Base-Base interactions energy: -60.059 where: short stacking energy: -58.624 Base-Backbone interact. energy: 1.150 local terms energy: -127.836965 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -716.954027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.954027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.954027 (E_RNA) where: Base-Base interactions energy: -495.744 where: short stacking energy: -200.279 Base-Backbone interact. energy: -1.026 local terms energy: -220.183871 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -63.017 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -686.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.389746 (E_RNA) where: Base-Base interactions energy: -465.667 where: short stacking energy: -209.119 Base-Backbone interact. energy: -1.704 local terms energy: -219.018152 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -31.293 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -660.438381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.438381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.438381 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.794 local terms energy: -217.709780 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -65.061 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -647.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.430468 (E_RNA) where: Base-Base interactions energy: -462.534 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.496 local terms energy: -184.401390 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -28.421 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -642.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.263335 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -193.461 Base-Backbone interact. energy: -1.270 local terms energy: -199.599563 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -28.961 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -558.475978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475978 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -166.773 Base-Backbone interact. energy: -1.062 local terms energy: -179.957553 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -45.265 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -422.218486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.218486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218486 (E_RNA) where: Base-Base interactions energy: -272.300 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.680 local terms energy: -149.238462 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -268.309116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.309116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.309116 (E_RNA) where: Base-Base interactions energy: -135.731 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.320 local terms energy: -132.258029 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -292.137898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.137898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137898 (E_RNA) where: Base-Base interactions energy: -140.518 where: short stacking energy: -79.387 Base-Backbone interact. energy: -1.171 local terms energy: -150.449083 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -199.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302856 (E_RNA) where: Base-Base interactions energy: -82.284 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.846 local terms energy: -116.172635 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -721.627497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.627497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.627497 (E_RNA) where: Base-Base interactions energy: -502.605 where: short stacking energy: -210.318 Base-Backbone interact. energy: 0.048 local terms energy: -219.070916 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -679.810782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.810782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.810782 (E_RNA) where: Base-Base interactions energy: -453.709 where: short stacking energy: -198.527 Base-Backbone interact. energy: -0.043 local terms energy: -226.058806 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -62.154 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -646.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.214285 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -199.384 Base-Backbone interact. energy: 0.026 local terms energy: -215.439618 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -59.634 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -639.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.009279 (E_RNA) where: Base-Base interactions energy: -454.254 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.540 local terms energy: -184.215163 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -671.102379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.102379 (E_RNA) where: Base-Base interactions energy: -466.106 where: short stacking energy: -203.118 Base-Backbone interact. energy: -1.615 local terms energy: -203.380964 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -57.234 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -587.242345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242345 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -180.631 Base-Backbone interact. energy: -1.755 local terms energy: -178.651922 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -49.673 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -445.480184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.480184 (E_RNA) where: Base-Base interactions energy: -274.281 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.739 local terms energy: -170.460892 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -272.050554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.050554 (E_RNA) where: Base-Base interactions energy: -139.719 where: short stacking energy: -84.940 Base-Backbone interact. energy: -1.174 local terms energy: -131.157500 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -276.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.715985 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -101.950 Base-Backbone interact. energy: -0.950 local terms energy: -119.012901 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -203.442605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.442605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.442605 (E_RNA) where: Base-Base interactions energy: -105.456 where: short stacking energy: -74.355 Base-Backbone interact. energy: 0.224 local terms energy: -98.210988 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -702.414893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.414893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414893 (E_RNA) where: Base-Base interactions energy: -495.049 where: short stacking energy: -198.337 Base-Backbone interact. energy: -2.128 local terms energy: -205.237217 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -658.857630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.857630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.857630 (E_RNA) where: Base-Base interactions energy: -455.310 where: short stacking energy: -204.107 Base-Backbone interact. energy: -1.697 local terms energy: -201.851285 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -655.417677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.417677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.417677 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -194.778 Base-Backbone interact. energy: -0.292 local terms energy: -212.499403 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -61.224 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -655.275020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.275020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.275020 (E_RNA) where: Base-Base interactions energy: -457.145 where: short stacking energy: -198.980 Base-Backbone interact. energy: 0.033 local terms energy: -198.163275 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -613.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281983 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.037 local terms energy: -188.027865 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -50.458 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: 423 Temperature: 1.150000 Total energy: -556.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187541 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.828 local terms energy: -176.426917 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -38.876 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: 423 Temperature: 1.200000 Total energy: -428.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.622914 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.556 local terms energy: -173.392031 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -291.905092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905092 (E_RNA) where: Base-Base interactions energy: -153.814 where: short stacking energy: -82.400 Base-Backbone interact. energy: -1.866 local terms energy: -136.225133 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -275.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.896185 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -91.864 Base-Backbone interact. energy: -1.204 local terms energy: -124.323288 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -179.336804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.336804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.336804 (E_RNA) where: Base-Base interactions energy: -74.831 where: short stacking energy: -49.050 Base-Backbone interact. energy: -1.584 local terms energy: -102.922196 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -721.300870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.300870 (E_RNA) where: Base-Base interactions energy: -508.283 where: short stacking energy: -204.200 Base-Backbone interact. energy: -0.587 local terms energy: -212.431098 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -55.762 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -662.940938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.940938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.940938 (E_RNA) where: Base-Base interactions energy: -446.546 where: short stacking energy: -197.145 Base-Backbone interact. energy: -0.493 local terms energy: -215.902027 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -56.227 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -657.605012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.605012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.605012 (E_RNA) where: Base-Base interactions energy: -444.547 where: short stacking energy: -210.264 Base-Backbone interact. energy: -0.480 local terms energy: -212.577928 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -30.211 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -654.198596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.198596 (E_RNA) where: Base-Base interactions energy: -459.883 where: short stacking energy: -197.102 Base-Backbone interact. energy: -0.320 local terms energy: -193.995726 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -621.797270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797270 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -178.855 Base-Backbone interact. energy: -0.867 local terms energy: -192.216089 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -511.830731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830731 (E_RNA) where: Base-Base interactions energy: -345.531 where: short stacking energy: -132.544 Base-Backbone interact. energy: -1.660 local terms energy: -164.640421 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -435.371267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.371267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.371267 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.256 local terms energy: -144.407704 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -24.701 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -287.570947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570947 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.776 local terms energy: -138.645719 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -252.000969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.000969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.000969 (E_RNA) where: Base-Base interactions energy: -102.657 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.595 local terms energy: -148.748566 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -207.489612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.489612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.489612 (E_RNA) where: Base-Base interactions energy: -73.747 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.006 local terms energy: -133.736869 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -717.965545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.965545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.965545 (E_RNA) where: Base-Base interactions energy: -499.473 where: short stacking energy: -208.455 Base-Backbone interact. energy: -0.893 local terms energy: -217.599200 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -677.292720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.292720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.292720 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -205.533 Base-Backbone interact. energy: -0.065 local terms energy: -224.538838 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -57.315 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: 425 Temperature: 1.000000 Total energy: -652.431125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.431125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.431125 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -191.043 Base-Backbone interact. energy: -0.608 local terms energy: -201.707343 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -666.326298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.326298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.326298 (E_RNA) where: Base-Base interactions energy: -464.698 where: short stacking energy: -205.796 Base-Backbone interact. energy: -0.111 local terms energy: -201.516488 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -612.691401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.691401 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.549 local terms energy: -192.226616 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905018 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -167.016 Base-Backbone interact. energy: -1.235 local terms energy: -157.591717 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -437.328577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.328577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.328577 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -130.779 Base-Backbone interact. energy: 0.738 local terms energy: -159.710411 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -28.116 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -296.905098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.905098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905098 (E_RNA) where: Base-Base interactions energy: -143.894 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.584 local terms energy: -152.426873 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -226.921687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.921687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921687 (E_RNA) where: Base-Base interactions energy: -103.839 where: short stacking energy: -64.438 Base-Backbone interact. energy: 3.718 local terms energy: -126.800758 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -184.010286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.010286 (E_RNA) where: Base-Base interactions energy: -75.978 where: short stacking energy: -35.961 Base-Backbone interact. energy: 0.788 local terms energy: -108.820391 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: 10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -680.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.771242 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -200.256 Base-Backbone interact. energy: 0.078 local terms energy: -227.690458 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -62.198 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -712.270694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.270694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.270694 (E_RNA) where: Base-Base interactions energy: -498.657 where: short stacking energy: -211.167 Base-Backbone interact. energy: -1.346 local terms energy: -212.268322 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -682.453668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.453668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.453668 (E_RNA) where: Base-Base interactions energy: -470.004 where: short stacking energy: -202.673 Base-Backbone interact. energy: 0.351 local terms energy: -212.801151 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -57.287 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: 426 Temperature: 1.050000 Total energy: -654.122209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.122209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.122209 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.443 local terms energy: -209.216435 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -636.021837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.021837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021837 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -194.189 Base-Backbone interact. energy: -0.374 local terms energy: -189.330248 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -483.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099339 (E_RNA) where: Base-Base interactions energy: -316.545 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.612 local terms energy: -165.942659 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -29.079 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -443.845060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.845060 (E_RNA) where: Base-Base interactions energy: -274.987 where: short stacking energy: -133.650 Base-Backbone interact. energy: -1.458 local terms energy: -167.399405 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -312.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.919569 (E_RNA) where: Base-Base interactions energy: -165.266 where: short stacking energy: -94.780 Base-Backbone interact. energy: -0.659 local terms energy: -146.994006 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -240.272486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.272486 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.985 local terms energy: -107.348237 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -223.344563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344563 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.565 local terms energy: -120.049032 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -0.171 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -661.692236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.692236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.692236 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -191.264 Base-Backbone interact. energy: 0.577 local terms energy: -218.756108 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -54.744 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -708.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262981 (E_RNA) where: Base-Base interactions energy: -489.713 where: short stacking energy: -214.587 Base-Backbone interact. energy: -0.473 local terms energy: -218.076945 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -686.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.898864 (E_RNA) where: Base-Base interactions energy: -472.133 where: short stacking energy: -213.138 Base-Backbone interact. energy: 0.977 local terms energy: -215.742080 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -66.208 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -653.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.978139 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -189.557 Base-Backbone interact. energy: -0.463 local terms energy: -204.701735 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -647.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.553219 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -198.874 Base-Backbone interact. energy: 1.006 local terms energy: -203.793175 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -60.362 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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -425.796449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.796449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796449 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.528 local terms energy: -163.060957 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -25.061 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -469.675556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.675556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.675556 (E_RNA) where: Base-Base interactions energy: -289.505 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.811 local terms energy: -179.360281 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -327.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.876833 (E_RNA) where: Base-Base interactions energy: -187.718 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.129 local terms energy: -140.030097 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -244.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.672799 (E_RNA) where: Base-Base interactions energy: -111.924 where: short stacking energy: -68.669 Base-Backbone interact. energy: -1.154 local terms energy: -131.594272 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: 1.425 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -183.272933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272933 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -39.274 Base-Backbone interact. energy: -0.224 local terms energy: -133.160418 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -729.583590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.583590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.583590 (E_RNA) where: Base-Base interactions energy: -498.676 where: short stacking energy: -213.101 Base-Backbone interact. energy: -1.147 local terms energy: -229.760102 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -672.613156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.613156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.613156 (E_RNA) where: Base-Base interactions energy: -475.710 where: short stacking energy: -204.413 Base-Backbone interact. energy: -1.264 local terms energy: -195.639600 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -683.518270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.518270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.518270 (E_RNA) where: Base-Base interactions energy: -462.509 where: short stacking energy: -205.408 Base-Backbone interact. energy: -0.422 local terms energy: -220.586496 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -641.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.958105 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -195.047 Base-Backbone interact. energy: -0.339 local terms energy: -195.706041 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -629.577110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.577110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.577110 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -197.340 Base-Backbone interact. energy: 0.153 local terms energy: -192.192093 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -54.856 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -456.050692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.050692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050692 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.819 local terms energy: -162.121584 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -26.670 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -464.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098092 (E_RNA) where: Base-Base interactions energy: -300.678 where: short stacking energy: -127.751 Base-Backbone interact. energy: 0.180 local terms energy: -163.599881 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -24.538 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -324.750291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.750291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.750291 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -90.005 Base-Backbone interact. energy: 0.963 local terms energy: -139.818877 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -16.926 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -237.942353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.942353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.942353 (E_RNA) where: Base-Base interactions energy: -109.295 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.570 local terms energy: -128.077755 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -195.043791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.043791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.043791 (E_RNA) where: Base-Base interactions energy: -80.066 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.512 local terms energy: -114.464848 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -721.084203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.084203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.084203 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -215.476 Base-Backbone interact. energy: -0.899 local terms energy: -216.680510 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -662.131652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.131652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.131652 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -205.563 Base-Backbone interact. energy: -0.737 local terms energy: -219.361590 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -674.011902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.011902 (E_RNA) where: Base-Base interactions energy: -464.894 where: short stacking energy: -213.047 Base-Backbone interact. energy: -0.396 local terms energy: -208.722160 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -650.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.246806 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.725 local terms energy: -212.155266 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -626.563980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.563980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.563980 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -186.143 Base-Backbone interact. energy: -2.215 local terms energy: -188.218631 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -24.868 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -469.768841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.768841 (E_RNA) where: Base-Base interactions energy: -305.574 where: short stacking energy: -143.168 Base-Backbone interact. energy: 1.396 local terms energy: -165.590221 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -465.816091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.816091 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -156.008 Base-Backbone interact. energy: 1.858 local terms energy: -169.418896 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -41.187 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -349.607868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.607868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.607868 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -113.432 Base-Backbone interact. energy: 1.026 local terms energy: -160.067328 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -31.105 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: 429 Temperature: 1.300000 Total energy: -202.887316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.887316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.887316 (E_RNA) where: Base-Base interactions energy: -74.559 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.804 local terms energy: -127.524594 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -186.627642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.627642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.627642 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.626 local terms energy: -113.466653 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -699.420688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.420688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.420688 (E_RNA) where: Base-Base interactions energy: -483.780 where: short stacking energy: -205.946 Base-Backbone interact. energy: -0.964 local terms energy: -214.676676 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -60.096 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -651.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.232521 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -194.883 Base-Backbone interact. energy: -0.877 local terms energy: -208.136084 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -683.840005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.840005 (E_RNA) where: Base-Base interactions energy: -464.296 where: short stacking energy: -218.521 Base-Backbone interact. energy: -1.543 local terms energy: -218.000989 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -66.619 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -639.094625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.094625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.094625 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -184.744 Base-Backbone interact. energy: -1.044 local terms energy: -212.047488 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -60.527 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: 430 Temperature: 1.100000 Total energy: -629.265371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.265371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.265371 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.550 local terms energy: -192.161300 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -531.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684050 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.809 local terms energy: -173.950623 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -459.522922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.522922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522922 (E_RNA) where: Base-Base interactions energy: -297.685 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.438 local terms energy: -161.400485 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -323.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.430356 (E_RNA) where: Base-Base interactions energy: -181.700 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.499 local terms energy: -141.231965 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -194.227895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.227895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.227895 (E_RNA) where: Base-Base interactions energy: -65.884 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.709 local terms energy: -127.634789 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -195.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.768637 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -52.825 Base-Backbone interact. energy: 1.523 local terms energy: -125.436445 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -695.988606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.988606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.988606 (E_RNA) where: Base-Base interactions energy: -482.198 where: short stacking energy: -204.919 Base-Backbone interact. energy: -0.816 local terms energy: -212.974672 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -694.740435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.740435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.740435 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -204.000 Base-Backbone interact. energy: -0.986 local terms energy: -220.733441 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -654.361943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.361943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.361943 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -204.195 Base-Backbone interact. energy: -0.433 local terms energy: -212.974828 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -59.552 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -649.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.988707 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -203.421 Base-Backbone interact. energy: -0.614 local terms energy: -200.664535 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -612.694131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.694131 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -173.515 Base-Backbone interact. energy: -1.587 local terms energy: -184.953655 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -550.900360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900360 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.390 local terms energy: -182.148985 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -45.364 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -474.176656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.176656 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.281 local terms energy: -177.149263 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -313.460550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.460550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460550 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.026 local terms energy: -119.483594 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -199.342150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.342150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.342150 (E_RNA) where: Base-Base interactions energy: -78.011 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.591 local terms energy: -120.740621 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -184.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678848 (E_RNA) where: Base-Base interactions energy: -78.583 where: short stacking energy: -53.478 Base-Backbone interact. energy: 0.736 local terms energy: -106.832383 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: 7.584 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -722.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.223833 (E_RNA) where: Base-Base interactions energy: -491.427 where: short stacking energy: -227.068 Base-Backbone interact. energy: -0.105 local terms energy: -230.692177 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -694.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.694789 (E_RNA) where: Base-Base interactions energy: -482.234 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.951 local terms energy: -211.509367 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -669.528881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.528881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.528881 (E_RNA) where: Base-Base interactions energy: -445.386 where: short stacking energy: -206.554 Base-Backbone interact. energy: -0.421 local terms energy: -223.722048 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -639.190815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.190815 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -197.949 Base-Backbone interact. energy: 0.931 local terms energy: -208.636686 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -58.158 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -650.794262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.794262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.794262 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.703 local terms energy: -207.946448 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.065205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.065205 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -177.431 Base-Backbone interact. energy: 0.120 local terms energy: -177.733311 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -453.814617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.814617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.814617 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.089 local terms energy: -157.679278 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -287.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.382964 (E_RNA) where: Base-Base interactions energy: -167.633 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.765 local terms energy: -118.985123 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -9.633 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -204.802290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.802290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.802290 (E_RNA) where: Base-Base interactions energy: -89.452 where: short stacking energy: -77.515 Base-Backbone interact. energy: -0.140 local terms energy: -115.210247 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -178.949357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.949357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.949357 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -51.656 Base-Backbone interact. energy: 3.653 local terms energy: -126.928766 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: 5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -708.216390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.216390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.216390 (E_RNA) where: Base-Base interactions energy: -475.184 where: short stacking energy: -214.825 Base-Backbone interact. energy: -1.435 local terms energy: -231.597708 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -713.211190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.211190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.211190 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -212.886 Base-Backbone interact. energy: -0.922 local terms energy: -209.421846 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -661.336896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.336896 (E_RNA) where: Base-Base interactions energy: -451.592 where: short stacking energy: -205.548 Base-Backbone interact. energy: -0.079 local terms energy: -209.666521 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -65.561 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -659.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.691032 (E_RNA) where: Base-Base interactions energy: -456.493 where: short stacking energy: -202.768 Base-Backbone interact. energy: 2.096 local terms energy: -205.293841 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -627.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.997296 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.709 local terms energy: -198.791749 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -52.870 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -565.644652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644652 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.323 local terms energy: -182.145691 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -413.365505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.365505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.365505 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -128.104 Base-Backbone interact. energy: 1.113 local terms energy: -154.348814 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -26.542 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -297.139383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.139383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.139383 (E_RNA) where: Base-Base interactions energy: -154.047 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.345 local terms energy: -142.747287 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -13.142 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -194.720684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.720684 (E_RNA) where: Base-Base interactions energy: -98.660 where: short stacking energy: -51.007 Base-Backbone interact. energy: 0.274 local terms energy: -96.334404 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: 6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -182.073396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.073396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.073396 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.615 local terms energy: -125.732958 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -727.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.230635 (E_RNA) where: Base-Base interactions energy: -501.330 where: short stacking energy: -212.195 Base-Backbone interact. energy: -1.046 local terms energy: -224.854734 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -63.511 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -703.368128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.368128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.368128 (E_RNA) where: Base-Base interactions energy: -475.956 where: short stacking energy: -219.508 Base-Backbone interact. energy: -1.237 local terms energy: -226.175456 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -649.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.618593 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -198.304 Base-Backbone interact. energy: -1.728 local terms energy: -203.341930 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -648.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884533 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -182.218 Base-Backbone interact. energy: -0.976 local terms energy: -197.085708 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -614.534466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534466 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -187.459 Base-Backbone interact. energy: 4.525 local terms energy: -198.281470 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -568.565522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565522 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -180.323 Base-Backbone interact. energy: 0.043 local terms energy: -178.096692 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -400.620236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.620236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620236 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -116.159 Base-Backbone interact. energy: 0.340 local terms energy: -165.877057 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -300.389920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389920 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -96.672 Base-Backbone interact. energy: 2.183 local terms energy: -140.099701 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -17.538 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -201.308427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.308427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.308427 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -56.728 Base-Backbone interact. energy: -1.317 local terms energy: -124.612391 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: 6.874 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -182.738482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.738482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.738482 (E_RNA) where: Base-Base interactions energy: -59.002 where: short stacking energy: -55.594 Base-Backbone interact. energy: 4.413 local terms energy: -128.149902 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: 1.340 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: 435 Temperature: 0.900000 Total energy: -715.471152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.471152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.471152 (E_RNA) where: Base-Base interactions energy: -493.551 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.332 local terms energy: -221.588152 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -672.342197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.342197 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -206.457 Base-Backbone interact. energy: -0.419 local terms energy: -218.185624 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -701.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.125125 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -221.540 Base-Backbone interact. energy: -0.030 local terms energy: -215.860931 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -640.352903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.352903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352903 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -193.563 Base-Backbone interact. energy: -0.521 local terms energy: -200.210086 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -56.659 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -556.575154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575154 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -178.728 Base-Backbone interact. energy: 0.238 local terms energy: -183.255860 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -564.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404364 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -168.338 Base-Backbone interact. energy: 0.365 local terms energy: -186.686669 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -412.567087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.567087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.567087 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -138.676 Base-Backbone interact. energy: 1.263 local terms energy: -147.062138 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -298.152097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.152097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.152097 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.756 local terms energy: -115.425986 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -184.417332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.417332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.417332 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.562 local terms energy: -111.377352 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -182.024109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.024109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.024109 (E_RNA) where: Base-Base interactions energy: -74.731 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.336 local terms energy: -106.957257 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -716.444301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.444301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.444301 (E_RNA) where: Base-Base interactions energy: -500.996 where: short stacking energy: -222.498 Base-Backbone interact. energy: 1.681 local terms energy: -217.129257 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -56.380 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -657.137231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.137231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.137231 (E_RNA) where: Base-Base interactions energy: -456.796 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.942 local terms energy: -199.399061 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -677.184623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.184623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.184623 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -202.975 Base-Backbone interact. energy: -1.239 local terms energy: -212.068823 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -56.325 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -633.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.623252 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -180.521 Base-Backbone interact. energy: 0.563 local terms energy: -199.278820 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -560.446897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446897 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -177.215 Base-Backbone interact. energy: -0.807 local terms energy: -190.171138 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -566.097685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097685 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -169.652 Base-Backbone interact. energy: -1.411 local terms energy: -184.143039 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -40.265 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -427.609021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.609021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609021 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -130.988 Base-Backbone interact. energy: -1.712 local terms energy: -168.270072 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -297.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569545 (E_RNA) where: Base-Base interactions energy: -164.984 where: short stacking energy: -81.615 Base-Backbone interact. energy: -1.097 local terms energy: -131.488272 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -13.155 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -193.833168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.833168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.833168 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -51.957 Base-Backbone interact. energy: -0.977 local terms energy: -114.981950 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -2.770 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -170.992598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.992598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.992598 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -54.754 Base-Backbone interact. energy: 1.116 local terms energy: -110.366437 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: 8.385 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -719.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.593447 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -210.394 Base-Backbone interact. energy: -1.028 local terms energy: -221.298219 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -63.736 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -700.488774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.488774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.488774 (E_RNA) where: Base-Base interactions energy: -480.075 where: short stacking energy: -213.473 Base-Backbone interact. energy: -0.120 local terms energy: -220.293373 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -658.307588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.307588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.307588 (E_RNA) where: Base-Base interactions energy: -452.792 where: short stacking energy: -210.200 Base-Backbone interact. energy: -0.717 local terms energy: -204.798946 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -651.536857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.536857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.536857 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -202.397 Base-Backbone interact. energy: -0.928 local terms energy: -200.647787 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -60.375 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.458175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458175 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -186.048 Base-Backbone interact. energy: -0.893 local terms energy: -214.182206 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.720942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720942 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -168.596 Base-Backbone interact. energy: 0.004 local terms energy: -185.185244 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -41.257 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -461.762523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.762523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762523 (E_RNA) where: Base-Base interactions energy: -299.078 where: short stacking energy: -154.893 Base-Backbone interact. energy: -1.130 local terms energy: -161.554764 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -318.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.085434 (E_RNA) where: Base-Base interactions energy: -167.519 where: short stacking energy: -95.447 Base-Backbone interact. energy: -1.895 local terms energy: -148.670900 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -230.432088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.432088 (E_RNA) where: Base-Base interactions energy: -96.489 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.935 local terms energy: -133.008691 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -179.253938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.253938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.253938 (E_RNA) where: Base-Base interactions energy: -67.153 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.536 local terms energy: -111.564457 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -707.399028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.399028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.399028 (E_RNA) where: Base-Base interactions energy: -489.324 where: short stacking energy: -217.603 Base-Backbone interact. energy: 0.373 local terms energy: -218.447758 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -706.290770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.290770 (E_RNA) where: Base-Base interactions energy: -489.304 where: short stacking energy: -225.839 Base-Backbone interact. energy: -0.418 local terms energy: -216.568742 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -67.817 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -675.989861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.989861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.989861 (E_RNA) where: Base-Base interactions energy: -467.120 where: short stacking energy: -201.927 Base-Backbone interact. energy: -0.855 local terms energy: -208.014685 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -645.062204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.062204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.062204 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.046 local terms energy: -212.927677 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -567.632169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632169 (E_RNA) where: Base-Base interactions energy: -366.472 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.399 local terms energy: -200.761059 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -517.227456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.227456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.227456 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.617 local terms energy: -182.552596 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -34.985 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -438.447136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447136 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -127.230 Base-Backbone interact. energy: -1.253 local terms energy: -177.455698 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -320.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.887101 (E_RNA) where: Base-Base interactions energy: -163.025 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.889 local terms energy: -156.972886 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -199.222731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.222731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222731 (E_RNA) where: Base-Base interactions energy: -79.649 where: short stacking energy: -63.535 Base-Backbone interact. energy: -1.203 local terms energy: -118.370694 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -197.853475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853475 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -59.881 Base-Backbone interact. energy: 0.964 local terms energy: -128.638993 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: 0.216 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -719.996707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.996707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.996707 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -215.406 Base-Backbone interact. energy: -1.540 local terms energy: -236.325413 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -675.938629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.938629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.938629 (E_RNA) where: Base-Base interactions energy: -456.862 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.333 local terms energy: -218.743492 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -61.748 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -682.251451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.251451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251451 (E_RNA) where: Base-Base interactions energy: -478.634 where: short stacking energy: -218.183 Base-Backbone interact. energy: -0.443 local terms energy: -203.174629 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -32.504 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -605.861598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861598 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -189.822 Base-Backbone interact. energy: -0.749 local terms energy: -206.237610 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -619.514679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.514679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.514679 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.223 local terms energy: -187.215976 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -436.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.942092 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -122.422 Base-Backbone interact. energy: -1.147 local terms energy: -168.417800 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -474.496616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.496616 (E_RNA) where: Base-Base interactions energy: -311.262 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.357 local terms energy: -162.877156 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -325.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.651069 (E_RNA) where: Base-Base interactions energy: -185.085 where: short stacking energy: -85.050 Base-Backbone interact. energy: -1.052 local terms energy: -139.513739 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -195.912043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.912043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.912043 (E_RNA) where: Base-Base interactions energy: -76.346 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.444 local terms energy: -119.121925 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -192.548112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.548112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.548112 (E_RNA) where: Base-Base interactions energy: -72.005 where: short stacking energy: -47.903 Base-Backbone interact. energy: -1.172 local terms energy: -119.371847 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -708.423326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.423326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.423326 (E_RNA) where: Base-Base interactions energy: -497.126 where: short stacking energy: -211.014 Base-Backbone interact. energy: -0.746 local terms energy: -210.551092 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -26.490 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -652.639295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.639295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.639295 (E_RNA) where: Base-Base interactions energy: -452.554 where: short stacking energy: -194.024 Base-Backbone interact. energy: 0.092 local terms energy: -200.177702 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -649.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.004014 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -192.286 Base-Backbone interact. energy: -0.131 local terms energy: -196.425090 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -55.703 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.175376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175376 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -183.423 Base-Backbone interact. energy: -1.640 local terms energy: -204.911875 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -622.617110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.617110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.617110 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -192.540 Base-Backbone interact. energy: -0.787 local terms energy: -190.753170 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -499.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.371762 (E_RNA) where: Base-Base interactions energy: -332.335 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.647 local terms energy: -166.388949 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -472.143801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143801 (E_RNA) where: Base-Base interactions energy: -307.279 where: short stacking energy: -145.838 Base-Backbone interact. energy: 2.486 local terms energy: -167.350998 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.666 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -292.132612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.132612 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -96.548 Base-Backbone interact. energy: -1.120 local terms energy: -132.306768 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -232.756921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.756921 (E_RNA) where: Base-Base interactions energy: -102.570 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.628 local terms energy: -129.559091 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -9.497 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -180.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.900134 (E_RNA) where: Base-Base interactions energy: -56.971 where: short stacking energy: -49.979 Base-Backbone interact. energy: 6.991 local terms energy: -130.920658 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -724.073399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.073399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.073399 (E_RNA) where: Base-Base interactions energy: -501.248 where: short stacking energy: -221.658 Base-Backbone interact. energy: -0.430 local terms energy: -222.395259 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -703.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.380763 (E_RNA) where: Base-Base interactions energy: -482.872 where: short stacking energy: -223.646 Base-Backbone interact. energy: 0.201 local terms energy: -220.709498 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -66.793 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: 441 Temperature: 1.000000 Total energy: -658.883660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.883660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.883660 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -212.280 Base-Backbone interact. energy: -0.590 local terms energy: -219.384798 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -61.556 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -617.913623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.913623 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -202.318 Base-Backbone interact. energy: -0.262 local terms energy: -201.073104 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -620.963890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.963890 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -162.348 Base-Backbone interact. energy: -1.072 local terms energy: -195.573101 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -25.777 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -483.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428456 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -140.667 Base-Backbone interact. energy: -1.009 local terms energy: -170.011504 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -477.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780014 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.369 local terms energy: -164.215360 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -285.257586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.257586 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -80.672 Base-Backbone interact. energy: 2.784 local terms energy: -138.512972 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -11.466 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -201.334169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334169 (E_RNA) where: Base-Base interactions energy: -75.724 where: short stacking energy: -75.526 Base-Backbone interact. energy: -0.407 local terms energy: -125.202797 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -203.590625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.590625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.590625 (E_RNA) where: Base-Base interactions energy: -81.907 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.639 local terms energy: -121.044823 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -2.087 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -726.999241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.999241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.999241 (E_RNA) where: Base-Base interactions energy: -503.799 where: short stacking energy: -222.940 Base-Backbone interact. energy: -0.839 local terms energy: -222.360729 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -65.049 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -693.980293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.980293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.980293 (E_RNA) where: Base-Base interactions energy: -470.210 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.748 local terms energy: -223.021624 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -65.554 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -651.796693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.796693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.796693 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.333 local terms energy: -207.179662 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -58.121 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -572.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140323 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.192 local terms energy: -181.086802 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -39.482 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -627.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.592159 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.521 local terms energy: -196.385225 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -489.504683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.504683 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.410 local terms energy: -166.884316 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -28.497 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -417.740830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.740830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.740830 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.823 local terms energy: -164.361761 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -294.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858732 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.998 local terms energy: -137.047119 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -11.337 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -177.850843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.850843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.850843 (E_RNA) where: Base-Base interactions energy: -64.567 where: short stacking energy: -58.301 Base-Backbone interact. energy: -0.847 local terms energy: -112.436865 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 4.514 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: 442 Temperature: 1.350000 Total energy: -200.767716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.767716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.767716 (E_RNA) where: Base-Base interactions energy: -71.158 where: short stacking energy: -55.419 Base-Backbone interact. energy: -1.142 local terms energy: -128.467845 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -716.756163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.756163 (E_RNA) where: Base-Base interactions energy: -493.076 where: short stacking energy: -211.636 Base-Backbone interact. energy: -1.690 local terms energy: -221.990004 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -704.950621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.950621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.950621 (E_RNA) where: Base-Base interactions energy: -472.327 where: short stacking energy: -221.506 Base-Backbone interact. energy: -0.248 local terms energy: -232.375467 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -678.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.320128 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -203.820 Base-Backbone interact. energy: -1.056 local terms energy: -222.893066 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -652.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.679430 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -193.878 Base-Backbone interact. energy: -0.890 local terms energy: -204.575339 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -585.001183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001183 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -179.703 Base-Backbone interact. energy: 0.587 local terms energy: -200.309247 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -524.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605400 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -155.035 Base-Backbone interact. energy: -1.109 local terms energy: -178.390809 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -413.958258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.958258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.958258 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -131.352 Base-Backbone interact. energy: -2.337 local terms energy: -150.317297 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -29.366 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -211.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.305629 (E_RNA) where: Base-Base interactions energy: -75.287 where: short stacking energy: -63.654 Base-Backbone interact. energy: -0.633 local terms energy: -135.385721 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -11.880 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -296.102358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.102358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.102358 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.157 local terms energy: -133.566750 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -182.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.123780 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -60.727 Base-Backbone interact. energy: 2.736 local terms energy: -119.495934 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -709.098917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.098917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.098917 (E_RNA) where: Base-Base interactions energy: -498.461 where: short stacking energy: -216.144 Base-Backbone interact. energy: -0.471 local terms energy: -210.166792 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -680.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.926398 (E_RNA) where: Base-Base interactions energy: -465.576 where: short stacking energy: -213.155 Base-Backbone interact. energy: -0.107 local terms energy: -215.242695 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -664.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.842261 (E_RNA) where: Base-Base interactions energy: -448.490 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.024 local terms energy: -216.328017 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -643.640116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.640116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.640116 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -187.220 Base-Backbone interact. energy: -0.402 local terms energy: -210.618229 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -587.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649254 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -197.468 Base-Backbone interact. energy: -0.860 local terms energy: -200.711482 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -56.326 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: 444 Temperature: 1.150000 Total energy: -515.416952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.416952 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.248 local terms energy: -168.942686 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -430.151650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.151650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.151650 (E_RNA) where: Base-Base interactions energy: -266.560 where: short stacking energy: -140.915 Base-Backbone interact. energy: -1.002 local terms energy: -162.590044 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -225.108167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.108167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.108167 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.972 local terms energy: -136.426850 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.478 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -339.082296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.082296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.082296 (E_RNA) where: Base-Base interactions energy: -206.013 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.244 local terms energy: -132.825628 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -188.211717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.211717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.211717 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -56.044 Base-Backbone interact. energy: 0.658 local terms energy: -114.713733 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -4.156 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -727.582039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.582039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.582039 (E_RNA) where: Base-Base interactions energy: -506.086 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.127 local terms energy: -221.368786 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -701.713818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.713818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.713818 (E_RNA) where: Base-Base interactions energy: -486.978 where: short stacking energy: -226.011 Base-Backbone interact. energy: -0.582 local terms energy: -214.153678 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -654.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.195682 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.411 local terms energy: -211.246650 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -58.899 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -614.368370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.368370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.368370 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.164 local terms energy: -188.761117 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -624.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577338 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -190.781 Base-Backbone interact. energy: 0.949 local terms energy: -197.826114 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -535.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219933 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.733 local terms energy: -192.568193 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -433.999104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.999104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999104 (E_RNA) where: Base-Base interactions energy: -277.198 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.483 local terms energy: -156.318591 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -35.007 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -323.354374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354374 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -105.097 Base-Backbone interact. energy: -1.503 local terms energy: -149.075590 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -17.188 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: 445 Temperature: 1.300000 Total energy: -249.903949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.903949 (E_RNA) where: Base-Base interactions energy: -104.388 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.620 local terms energy: -144.895689 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -182.306106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.306106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.306106 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -51.624 Base-Backbone interact. energy: 0.122 local terms energy: -130.401950 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -720.130808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.130808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130808 (E_RNA) where: Base-Base interactions energy: -503.208 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.751 local terms energy: -216.171057 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -55.262 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -702.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.943674 (E_RNA) where: Base-Base interactions energy: -475.852 where: short stacking energy: -220.787 Base-Backbone interact. energy: 0.057 local terms energy: -227.148511 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -62.219 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -677.781538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.781538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.781538 (E_RNA) where: Base-Base interactions energy: -456.591 where: short stacking energy: -210.452 Base-Backbone interact. energy: -0.550 local terms energy: -220.640972 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -33.967 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -614.969137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.969137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969137 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -187.818 Base-Backbone interact. energy: 2.261 local terms energy: -198.134473 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -622.474483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.474483 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.339 local terms energy: -191.412321 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -500.110642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.110642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110642 (E_RNA) where: Base-Base interactions energy: -321.938 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.366 local terms energy: -177.805983 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -453.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873029 (E_RNA) where: Base-Base interactions energy: -283.012 where: short stacking energy: -135.020 Base-Backbone interact. energy: 0.869 local terms energy: -171.729950 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -283.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817176 (E_RNA) where: Base-Base interactions energy: -150.563 where: short stacking energy: -73.957 Base-Backbone interact. energy: 0.146 local terms energy: -133.400849 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -191.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.584268 (E_RNA) where: Base-Base interactions energy: -77.658 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.651 local terms energy: -113.275347 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -184.502311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.502311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.502311 (E_RNA) where: Base-Base interactions energy: -71.771 where: short stacking energy: -58.806 Base-Backbone interact. energy: 0.297 local terms energy: -113.029108 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -716.686590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.686590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.686590 (E_RNA) where: Base-Base interactions energy: -494.861 where: short stacking energy: -201.095 Base-Backbone interact. energy: -1.451 local terms energy: -220.374135 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -57.424 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -669.947967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.947967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.947967 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -206.466 Base-Backbone interact. energy: -1.274 local terms energy: -222.304349 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -667.033870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.033870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.033870 (E_RNA) where: Base-Base interactions energy: -452.777 where: short stacking energy: -193.002 Base-Backbone interact. energy: -0.436 local terms energy: -213.820644 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -619.397888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.397888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.397888 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -163.864 Base-Backbone interact. energy: -2.090 local terms energy: -201.099791 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -50.734 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -578.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163487 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -186.132 Base-Backbone interact. energy: 1.107 local terms energy: -187.085354 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -526.424188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.424188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.424188 (E_RNA) where: Base-Base interactions energy: -347.537 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.697 local terms energy: -179.584039 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -425.049856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.049856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.049856 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.239 local terms energy: -151.236080 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -293.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354077 (E_RNA) where: Base-Base interactions energy: -171.684 where: short stacking energy: -85.997 Base-Backbone interact. energy: 2.060 local terms energy: -123.729944 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -10.061 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: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -188.950902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.950902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.950902 (E_RNA) where: Base-Base interactions energy: -71.432 where: short stacking energy: -70.409 Base-Backbone interact. energy: 0.457 local terms energy: -117.976094 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -2.446 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: 447 Temperature: 1.350000 Total energy: -181.193614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.193614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.193614 (E_RNA) where: Base-Base interactions energy: -56.448 where: short stacking energy: -45.111 Base-Backbone interact. energy: 1.993 local terms energy: -126.737862 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -1.216 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -725.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.248666 (E_RNA) where: Base-Base interactions energy: -511.234 where: short stacking energy: -212.228 Base-Backbone interact. energy: -2.108 local terms energy: -211.906638 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -669.840145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.840145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.840145 (E_RNA) where: Base-Base interactions energy: -452.963 where: short stacking energy: -203.602 Base-Backbone interact. energy: -0.304 local terms energy: -216.573304 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -663.521048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.521048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.521048 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -186.370 Base-Backbone interact. energy: -0.142 local terms energy: -213.789521 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -59.220 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -612.724978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.724978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724978 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -184.663 Base-Backbone interact. energy: -0.480 local terms energy: -189.825123 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -573.992093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992093 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.093 local terms energy: -180.841721 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -521.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.114589 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -148.211 Base-Backbone interact. energy: -1.525 local terms energy: -184.970359 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -425.750025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.750025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.750025 (E_RNA) where: Base-Base interactions energy: -260.993 where: short stacking energy: -126.306 Base-Backbone interact. energy: 1.668 local terms energy: -166.425215 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -313.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992108 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.733 local terms energy: -135.066663 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -213.563356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.563356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.563356 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.946 local terms energy: -126.758224 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -189.739589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.739589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.739589 (E_RNA) where: Base-Base interactions energy: -65.580 where: short stacking energy: -61.283 Base-Backbone interact. energy: -1.440 local terms energy: -122.719227 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -723.757787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.757787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.757787 (E_RNA) where: Base-Base interactions energy: -510.824 where: short stacking energy: -207.632 Base-Backbone interact. energy: -2.783 local terms energy: -210.150323 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -670.969116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.969116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.969116 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -213.651 Base-Backbone interact. energy: -0.032 local terms energy: -209.807940 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -681.118315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.118315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.118315 (E_RNA) where: Base-Base interactions energy: -475.720 where: short stacking energy: -215.833 Base-Backbone interact. energy: 1.765 local terms energy: -207.162690 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -636.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.835794 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.236 local terms energy: -198.477893 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -582.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597499 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -196.952 Base-Backbone interact. energy: 0.519 local terms energy: -197.640998 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -52.365 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -519.981354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981354 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.466 local terms energy: -159.779143 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -35.355 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -399.244730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.244730 (E_RNA) where: Base-Base interactions energy: -248.870 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.752 local terms energy: -149.622886 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -332.264456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.264456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.264456 (E_RNA) where: Base-Base interactions energy: -177.722 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.849 local terms energy: -153.693154 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -215.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.826021 (E_RNA) where: Base-Base interactions energy: -86.550 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.701 local terms energy: -128.574542 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -179.410076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.410076 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.175 local terms energy: -119.915451 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -728.946488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.946488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.946488 (E_RNA) where: Base-Base interactions energy: -508.124 where: short stacking energy: -209.732 Base-Backbone interact. energy: -1.551 local terms energy: -219.271274 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -673.315587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.315587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.315587 (E_RNA) where: Base-Base interactions energy: -451.208 where: short stacking energy: -200.341 Base-Backbone interact. energy: 0.980 local terms energy: -223.087665 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -680.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.881898 (E_RNA) where: Base-Base interactions energy: -466.607 where: short stacking energy: -215.513 Base-Backbone interact. energy: -0.202 local terms energy: -214.073249 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -64.184 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -629.074359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.074359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.074359 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -191.335 Base-Backbone interact. energy: 2.392 local terms energy: -203.483202 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -28.523 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.548208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548208 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -190.815 Base-Backbone interact. energy: -1.793 local terms energy: -186.569949 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -50.225 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -482.060676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.060676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.060676 (E_RNA) where: Base-Base interactions energy: -315.779 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.161 local terms energy: -166.120890 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -408.670314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.670314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.670314 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.269 local terms energy: -154.296654 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -277.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.307140 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.291 local terms energy: -132.114213 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -209.677102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677102 (E_RNA) where: Base-Base interactions energy: -82.822 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.404 local terms energy: -126.451384 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -1.164 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: 450 Temperature: 1.350000 Total energy: -179.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.684209 (E_RNA) where: Base-Base interactions energy: -79.796 where: short stacking energy: -80.164 Base-Backbone interact. energy: -1.202 local terms energy: -98.686082 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 1.708 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -706.818724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.818724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.818724 (E_RNA) where: Base-Base interactions energy: -496.087 where: short stacking energy: -207.288 Base-Backbone interact. energy: -0.341 local terms energy: -210.390525 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -694.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.987940 (E_RNA) where: Base-Base interactions energy: -465.513 where: short stacking energy: -214.073 Base-Backbone interact. energy: -0.865 local terms energy: -228.609959 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -36.526 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -664.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.738413 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.976 local terms energy: -202.298059 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -629.809142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.809142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.809142 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -177.608 Base-Backbone interact. energy: -1.192 local terms energy: -195.485421 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -50.080 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -601.950258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950258 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.179 local terms energy: -190.529415 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -493.923048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923048 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.079 local terms energy: -165.473881 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -34.760 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -450.160990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.160990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.160990 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.503 local terms energy: -163.559314 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -30.331 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: 451 Temperature: 1.250000 Total energy: -295.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.171451 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.818 local terms energy: -132.339108 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -225.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.769870 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.424 local terms energy: -108.108731 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -182.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.681475 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -61.886 Base-Backbone interact. energy: 1.365 local terms energy: -110.965474 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: 9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -709.974665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.974665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.974665 (E_RNA) where: Base-Base interactions energy: -492.368 where: short stacking energy: -210.964 Base-Backbone interact. energy: -0.270 local terms energy: -217.336225 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -58.884 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -689.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.006663 (E_RNA) where: Base-Base interactions energy: -472.559 where: short stacking energy: -219.277 Base-Backbone interact. energy: 0.188 local terms energy: -216.635671 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -650.495221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.495221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.495221 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -200.052 Base-Backbone interact. energy: -1.797 local terms energy: -216.837930 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -618.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.218523 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.117 local terms energy: -186.295308 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -613.343621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.343621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.343621 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -194.385 Base-Backbone interact. energy: -0.226 local terms energy: -195.860236 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -470.179793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.179793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.179793 (E_RNA) where: Base-Base interactions energy: -312.445 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.943 local terms energy: -156.791725 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -450.717161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.717161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.717161 (E_RNA) where: Base-Base interactions energy: -284.728 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.612 local terms energy: -165.377830 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -324.869202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.869202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.869202 (E_RNA) where: Base-Base interactions energy: -174.796 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.108 local terms energy: -149.965558 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -188.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.463381 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.862 local terms energy: -117.721916 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -197.261571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.261571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.261571 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.755 local terms energy: -114.874654 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -716.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.044988 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -208.004 Base-Backbone interact. energy: -1.464 local terms energy: -229.956163 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -693.593757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.593757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.593757 (E_RNA) where: Base-Base interactions energy: -473.707 where: short stacking energy: -215.459 Base-Backbone interact. energy: -0.722 local terms energy: -219.164328 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -61.280 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: 453 Temperature: 1.000000 Total energy: -662.438058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.438058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.438058 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -198.014 Base-Backbone interact. energy: -0.316 local terms energy: -211.835105 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -642.714555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.714555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.714555 (E_RNA) where: Base-Base interactions energy: -452.992 where: short stacking energy: -191.548 Base-Backbone interact. energy: 3.068 local terms energy: -192.791295 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -608.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771796 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -187.468 Base-Backbone interact. energy: -1.029 local terms energy: -188.787489 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -455.297845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297845 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.872 local terms energy: -166.182107 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -430.204893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.204893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204893 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -118.420 Base-Backbone interact. energy: -1.416 local terms energy: -158.470861 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -311.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075743 (E_RNA) where: Base-Base interactions energy: -173.041 where: short stacking energy: -89.056 Base-Backbone interact. energy: 0.423 local terms energy: -138.457717 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -12.637 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -201.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.505126 (E_RNA) where: Base-Base interactions energy: -76.145 where: short stacking energy: -58.909 Base-Backbone interact. energy: 0.858 local terms energy: -126.218332 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -3.969 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -195.990169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.990169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.990169 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.888 local terms energy: -111.148554 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -732.812246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.812246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812246 (E_RNA) where: Base-Base interactions energy: -513.670 where: short stacking energy: -213.697 Base-Backbone interact. energy: -1.641 local terms energy: -217.500688 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -677.153683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.153683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.153683 (E_RNA) where: Base-Base interactions energy: -460.158 where: short stacking energy: -192.028 Base-Backbone interact. energy: -0.780 local terms energy: -216.216240 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -54.842 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -651.369982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.369982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.369982 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -193.780 Base-Backbone interact. energy: -0.223 local terms energy: -210.951741 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -50.966 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -650.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.406456 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.257 local terms energy: -204.628412 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -619.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.843558 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -197.587 Base-Backbone interact. energy: -0.433 local terms energy: -208.939080 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -59.809 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -433.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.681379 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -134.084 Base-Backbone interact. energy: 0.506 local terms energy: -163.120566 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -296.090463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090463 (E_RNA) where: Base-Base interactions energy: -162.047 where: short stacking energy: -96.247 Base-Backbone interact. energy: 4.248 local terms energy: -138.292299 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -429.666049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.666049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.666049 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.297 local terms energy: -152.312982 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -185.024756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.024756 (E_RNA) where: Base-Base interactions energy: -69.738 where: short stacking energy: -50.254 Base-Backbone interact. energy: 1.223 local terms energy: -116.510197 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -196.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.577288 (E_RNA) where: Base-Base interactions energy: -83.237 where: short stacking energy: -72.754 Base-Backbone interact. energy: 1.101 local terms energy: -114.440705 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -717.484337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.484337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.484337 (E_RNA) where: Base-Base interactions energy: -491.675 where: short stacking energy: -197.693 Base-Backbone interact. energy: -1.950 local terms energy: -223.860193 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -59.729 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: 455 Temperature: 0.950000 Total energy: -671.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.472924 (E_RNA) where: Base-Base interactions energy: -463.890 where: short stacking energy: -195.681 Base-Backbone interact. energy: -1.441 local terms energy: -206.142090 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -656.925552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.925552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.925552 (E_RNA) where: Base-Base interactions energy: -458.934 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.191 local terms energy: -197.800314 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -621.903537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.903537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.903537 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -198.433 Base-Backbone interact. energy: -0.856 local terms energy: -195.475763 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -612.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661485 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.492 local terms energy: -190.668387 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -54.746 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -440.034553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.034553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.034553 (E_RNA) where: Base-Base interactions energy: -272.449 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.185 local terms energy: -167.401354 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -30.175 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -313.461730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.461730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.461730 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -101.345 Base-Backbone interact. energy: -1.201 local terms energy: -141.877581 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -397.852106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.852106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.852106 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -113.531 Base-Backbone interact. energy: -2.177 local terms energy: -143.695117 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -194.864031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.864031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864031 (E_RNA) where: Base-Base interactions energy: -66.226 where: short stacking energy: -59.854 Base-Backbone interact. energy: -1.299 local terms energy: -127.339792 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -175.867404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867404 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -49.287 Base-Backbone interact. energy: 0.208 local terms energy: -115.116424 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: 4.832 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -722.652934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.652934 (E_RNA) where: Base-Base interactions energy: -502.599 where: short stacking energy: -205.765 Base-Backbone interact. energy: -0.111 local terms energy: -219.942942 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -680.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.166984 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -199.780 Base-Backbone interact. energy: 0.553 local terms energy: -207.472511 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -58.680 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -692.664182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.664182 (E_RNA) where: Base-Base interactions energy: -486.226 where: short stacking energy: -213.000 Base-Backbone interact. energy: -1.404 local terms energy: -205.033467 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -29.648 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260238 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -174.531 Base-Backbone interact. energy: 0.085 local terms energy: -208.431597 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -46.516 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -598.389370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389370 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.522 local terms energy: -192.952396 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -417.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.871495 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.257 local terms energy: -147.128408 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -18.590 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -444.844319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.844319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.844319 (E_RNA) where: Base-Base interactions energy: -278.456 where: short stacking energy: -128.840 Base-Backbone interact. energy: -3.315 local terms energy: -163.073005 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -279.783970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783970 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -74.876 Base-Backbone interact. energy: 0.345 local terms energy: -131.958867 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -213.315835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.315835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315835 (E_RNA) where: Base-Base interactions energy: -99.680 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.744 local terms energy: -112.892097 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -3.182 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -173.826337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.826337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826337 (E_RNA) where: Base-Base interactions energy: -67.367 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.682 local terms energy: -105.776945 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -714.410593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.410593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.410593 (E_RNA) where: Base-Base interactions energy: -504.733 where: short stacking energy: -213.767 Base-Backbone interact. energy: -0.932 local terms energy: -208.744883 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -59.243 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -706.785893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.785893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.785893 (E_RNA) where: Base-Base interactions energy: -487.523 where: short stacking energy: -208.623 Base-Backbone interact. energy: -0.811 local terms energy: -218.452115 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -652.126565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.126565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.126565 (E_RNA) where: Base-Base interactions energy: -460.426 where: short stacking energy: -194.312 Base-Backbone interact. energy: -1.317 local terms energy: -190.383815 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -624.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.790722 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -194.093 Base-Backbone interact. energy: 1.083 local terms energy: -196.112716 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -583.874900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874900 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -183.177 Base-Backbone interact. energy: 0.580 local terms energy: -190.633827 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -477.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911385 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -148.290 Base-Backbone interact. energy: 0.601 local terms energy: -171.077909 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -29.865 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -412.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.221513 (E_RNA) where: Base-Base interactions energy: -265.486 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.217 local terms energy: -146.518506 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -277.684676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.684676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.684676 (E_RNA) where: Base-Base interactions energy: -155.673 where: short stacking energy: -96.388 Base-Backbone interact. energy: -1.993 local terms energy: -120.018370 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -202.618503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.618503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.618503 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -56.500 Base-Backbone interact. energy: 2.449 local terms energy: -138.550860 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -200.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.798480 (E_RNA) where: Base-Base interactions energy: -78.259 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.723 local terms energy: -121.816452 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -731.812017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.812017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.812017 (E_RNA) where: Base-Base interactions energy: -499.054 where: short stacking energy: -237.512 Base-Backbone interact. energy: 2.177 local terms energy: -234.934818 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -71.677 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -699.519981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.519981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519981 (E_RNA) where: Base-Base interactions energy: -489.820 where: short stacking energy: -202.154 Base-Backbone interact. energy: -1.979 local terms energy: -207.721719 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -664.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.161778 (E_RNA) where: Base-Base interactions energy: -452.292 where: short stacking energy: -218.020 Base-Backbone interact. energy: 0.971 local terms energy: -212.840757 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -28.647 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -631.860955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.860955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.860955 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -184.457 Base-Backbone interact. energy: -1.844 local terms energy: -204.569644 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.020773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020773 (E_RNA) where: Base-Base interactions energy: -384.019 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.262 local terms energy: -192.739179 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -458.042079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042079 (E_RNA) where: Base-Base interactions energy: -282.556 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.049 local terms energy: -175.437203 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -455.449091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449091 (E_RNA) where: Base-Base interactions energy: -290.800 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.332 local terms energy: -164.317648 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -233.273655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.273655 (E_RNA) where: Base-Base interactions energy: -91.467 where: short stacking energy: -68.291 Base-Backbone interact. energy: 0.494 local terms energy: -142.300766 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -182.037413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.037413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.037413 (E_RNA) where: Base-Base interactions energy: -71.227 where: short stacking energy: -54.711 Base-Backbone interact. energy: 1.435 local terms energy: -112.245525 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: 1.375 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -187.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.272772 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.287 local terms energy: -125.760319 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -710.932308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.932308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.932308 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -231.781 Base-Backbone interact. energy: -0.279 local terms energy: -224.094324 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -31.611 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -702.292953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.292953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.292953 (E_RNA) where: Base-Base interactions energy: -486.443 where: short stacking energy: -206.235 Base-Backbone interact. energy: -1.238 local terms energy: -214.611634 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -676.895449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.895449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.895449 (E_RNA) where: Base-Base interactions energy: -457.057 where: short stacking energy: -196.785 Base-Backbone interact. energy: -0.518 local terms energy: -219.321242 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -651.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.633438 (E_RNA) where: Base-Base interactions energy: -451.359 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.063 local terms energy: -200.210937 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -574.017882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017882 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -165.863 Base-Backbone interact. energy: 1.891 local terms energy: -195.751942 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -47.769 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -476.001785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.001785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001785 (E_RNA) where: Base-Base interactions energy: -307.042 where: short stacking energy: -154.927 Base-Backbone interact. energy: 1.729 local terms energy: -170.688914 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -431.430604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.430604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430604 (E_RNA) where: Base-Base interactions energy: -260.848 where: short stacking energy: -129.786 Base-Backbone interact. energy: -1.091 local terms energy: -169.492286 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -225.704487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.704487 (E_RNA) where: Base-Base interactions energy: -84.651 where: short stacking energy: -71.694 Base-Backbone interact. energy: -1.052 local terms energy: -140.001908 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -198.881174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.881174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881174 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -64.978 Base-Backbone interact. energy: 0.175 local terms energy: -126.118177 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: 5.095 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -187.396246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396246 (E_RNA) where: Base-Base interactions energy: -70.983 where: short stacking energy: -40.498 Base-Backbone interact. energy: 0.432 local terms energy: -116.845118 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 1.927 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -703.492189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.492189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.492189 (E_RNA) where: Base-Base interactions energy: -480.177 where: short stacking energy: -219.684 Base-Backbone interact. energy: -0.247 local terms energy: -223.067610 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -63.377 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -701.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.389278 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -195.194 Base-Backbone interact. energy: -1.528 local terms energy: -218.497072 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -670.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.783882 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -217.620 Base-Backbone interact. energy: -0.458 local terms energy: -212.317167 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -636.301922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.301922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.301922 (E_RNA) where: Base-Base interactions energy: -457.002 where: short stacking energy: -184.744 Base-Backbone interact. energy: 0.916 local terms energy: -180.216307 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -559.578224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578224 (E_RNA) where: Base-Base interactions energy: -376.736 where: short stacking energy: -170.846 Base-Backbone interact. energy: 1.227 local terms energy: -184.070150 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -488.819414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.819414 (E_RNA) where: Base-Base interactions energy: -315.497 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.320 local terms energy: -173.002775 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -433.702828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.702828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.702828 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -131.473 Base-Backbone interact. energy: -1.172 local terms energy: -170.051049 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -234.441598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.441598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.441598 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.124 local terms energy: -140.840833 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -225.906218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.906218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.906218 (E_RNA) where: Base-Base interactions energy: -95.351 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.309 local terms energy: -130.246572 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -0.282 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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -188.259863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.259863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.259863 (E_RNA) where: Base-Base interactions energy: -79.376 where: short stacking energy: -61.281 Base-Backbone interact. energy: 5.005 local terms energy: -113.889196 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: 3.010 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -713.229186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.229186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.229186 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -222.064 Base-Backbone interact. energy: -0.564 local terms energy: -220.844160 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -702.244732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.244732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.244732 (E_RNA) where: Base-Base interactions energy: -489.472 where: short stacking energy: -210.558 Base-Backbone interact. energy: -0.055 local terms energy: -212.718198 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -671.075841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.075841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.075841 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -202.512 Base-Backbone interact. energy: -0.999 local terms energy: -213.580714 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -64.817 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.900669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900669 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -192.294 Base-Backbone interact. energy: -0.951 local terms energy: -207.917656 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -619.752431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.752431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.752431 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -173.773 Base-Backbone interact. energy: -1.510 local terms energy: -184.724497 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -478.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574408 (E_RNA) where: Base-Base interactions energy: -297.468 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.557 local terms energy: -179.549563 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -27.130 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -437.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.939312 (E_RNA) where: Base-Base interactions energy: -276.087 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.415 local terms energy: -161.437369 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -219.185167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.185167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.185167 (E_RNA) where: Base-Base interactions energy: -79.261 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.453 local terms energy: -139.471654 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -182.225265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.225265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.225265 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.063 local terms energy: -121.699415 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: 1.557 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -192.031138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.031138 (E_RNA) where: Base-Base interactions energy: -82.666 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.035 local terms energy: -109.329796 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: 4.780 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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -709.205524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.205524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.205524 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -201.218 Base-Backbone interact. energy: -2.152 local terms energy: -221.689778 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -59.302 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -710.951706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.951706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.951706 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -209.586 Base-Backbone interact. energy: -0.873 local terms energy: -219.683733 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -671.685645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.685645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.685645 (E_RNA) where: Base-Base interactions energy: -458.273 where: short stacking energy: -211.419 Base-Backbone interact. energy: -0.141 local terms energy: -213.271913 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -604.665367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665367 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.733 local terms energy: -211.142401 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -625.355604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.355604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.355604 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -172.177 Base-Backbone interact. energy: -1.235 local terms energy: -182.359831 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -445.391089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391089 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.752 local terms energy: -146.308255 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -23.350 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -438.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.535541 (E_RNA) where: Base-Base interactions energy: -284.278 where: short stacking energy: -124.222 Base-Backbone interact. energy: 0.649 local terms energy: -154.906241 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.389 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: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -209.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.098378 (E_RNA) where: Base-Base interactions energy: -67.397 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.549 local terms energy: -141.152153 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -235.660245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.660245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.660245 (E_RNA) where: Base-Base interactions energy: -111.189 where: short stacking energy: -86.016 Base-Backbone interact. energy: 0.159 local terms energy: -124.630769 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -190.144738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144738 (E_RNA) where: Base-Base interactions energy: -81.664 where: short stacking energy: -66.719 Base-Backbone interact. energy: 0.762 local terms energy: -109.241948 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -4.829 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -725.212023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.212023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.212023 (E_RNA) where: Base-Base interactions energy: -494.940 where: short stacking energy: -217.873 Base-Backbone interact. energy: -0.738 local terms energy: -229.533993 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -64.974 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -687.757459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.757459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.757459 (E_RNA) where: Base-Base interactions energy: -470.317 where: short stacking energy: -223.708 Base-Backbone interact. energy: -0.040 local terms energy: -217.400691 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -690.097689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.097689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.097689 (E_RNA) where: Base-Base interactions energy: -477.626 where: short stacking energy: -221.656 Base-Backbone interact. energy: -0.968 local terms energy: -211.503415 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -67.037 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -606.174938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174938 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -180.459 Base-Backbone interact. energy: 1.735 local terms energy: -190.302946 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -564.738970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738970 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -183.430 Base-Backbone interact. energy: -0.443 local terms energy: -194.558555 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -436.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.850502 (E_RNA) where: Base-Base interactions energy: -271.480 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.449 local terms energy: -164.921798 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -437.011570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.011570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.011570 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -126.512 Base-Backbone interact. energy: -0.003 local terms energy: -167.971056 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -200.731568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.731568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.731568 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -60.400 Base-Backbone interact. energy: -1.311 local terms energy: -117.584366 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -193.418494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.418494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.418494 (E_RNA) where: Base-Base interactions energy: -70.834 where: short stacking energy: -64.860 Base-Backbone interact. energy: 0.588 local terms energy: -123.173124 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: 1.314 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -185.488143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.488143 (E_RNA) where: Base-Base interactions energy: -63.172 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.456 local terms energy: -121.859915 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -707.010314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.010314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.010314 (E_RNA) where: Base-Base interactions energy: -489.487 where: short stacking energy: -204.207 Base-Backbone interact. energy: 0.672 local terms energy: -218.195220 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -677.096423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.096423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.096423 (E_RNA) where: Base-Base interactions energy: -455.567 where: short stacking energy: -227.876 Base-Backbone interact. energy: -1.068 local terms energy: -220.461743 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -678.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.403480 (E_RNA) where: Base-Base interactions energy: -472.823 where: short stacking energy: -209.193 Base-Backbone interact. energy: -0.903 local terms energy: -204.677919 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -57.363 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -638.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.195590 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.748 local terms energy: -190.643340 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274320 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -185.981 Base-Backbone interact. energy: -0.805 local terms energy: -189.498898 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -494.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.284212 (E_RNA) where: Base-Base interactions energy: -321.671 where: short stacking energy: -153.985 Base-Backbone interact. energy: 0.695 local terms energy: -173.307999 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -38.417 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -450.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.906069 (E_RNA) where: Base-Base interactions energy: -281.259 where: short stacking energy: -128.848 Base-Backbone interact. energy: 0.635 local terms energy: -170.281886 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -33.074 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: 464 Temperature: 1.250000 Total energy: -221.585873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.585873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.585873 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -78.750 Base-Backbone interact. energy: 0.667 local terms energy: -126.548340 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -204.711096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.711096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.711096 (E_RNA) where: Base-Base interactions energy: -61.592 where: short stacking energy: -61.592 Base-Backbone interact. energy: 0.737 local terms energy: -143.855681 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -3.617 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -194.959256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.959256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.959256 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -49.450 Base-Backbone interact. energy: 1.290 local terms energy: -100.179360 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: 9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -719.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.903964 (E_RNA) where: Base-Base interactions energy: -493.277 where: short stacking energy: -212.290 Base-Backbone interact. energy: -0.843 local terms energy: -225.783624 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.544 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -676.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.870445 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -208.221 Base-Backbone interact. energy: -0.172 local terms energy: -210.511241 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -661.824136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.824136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824136 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.990 local terms energy: -209.128657 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -54.384 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -662.466095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.466095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.466095 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.598 local terms energy: -211.718701 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.918533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918533 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.385 local terms energy: -191.338157 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -42.978 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -486.951759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.951759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951759 (E_RNA) where: Base-Base interactions energy: -310.409 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.565 local terms energy: -177.107878 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -454.322518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.322518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.322518 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -124.232 Base-Backbone interact. energy: 0.013 local terms energy: -174.252763 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -225.958280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.958280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958280 (E_RNA) where: Base-Base interactions energy: -103.109 where: short stacking energy: -64.340 Base-Backbone interact. energy: 0.554 local terms energy: -123.403553 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -210.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.626090 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.283 local terms energy: -136.633072 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -195.450223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450223 (E_RNA) where: Base-Base interactions energy: -82.291 where: short stacking energy: -58.710 Base-Backbone interact. energy: 2.034 local terms energy: -115.193943 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: 2.159 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -731.241410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.241410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.241410 (E_RNA) where: Base-Base interactions energy: -519.564 where: short stacking energy: -210.306 Base-Backbone interact. energy: -0.520 local terms energy: -211.156995 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -673.476780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.476780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476780 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -212.566 Base-Backbone interact. energy: 0.765 local terms energy: -216.724666 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -664.655815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.655815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.655815 (E_RNA) where: Base-Base interactions energy: -462.653 where: short stacking energy: -193.478 Base-Backbone interact. energy: 0.213 local terms energy: -202.216230 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -634.379834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.379834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.379834 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.654 local terms energy: -208.672998 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -523.667271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.667271 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -157.292 Base-Backbone interact. energy: 1.661 local terms energy: -194.756309 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -587.759972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759972 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -174.019 Base-Backbone interact. energy: 0.450 local terms energy: -192.196076 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -450.151394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151394 (E_RNA) where: Base-Base interactions energy: -283.077 where: short stacking energy: -134.667 Base-Backbone interact. energy: -1.215 local terms energy: -165.860154 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -29.243 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -225.455524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.455524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.455524 (E_RNA) where: Base-Base interactions energy: -94.744 where: short stacking energy: -52.149 Base-Backbone interact. energy: 0.599 local terms energy: -131.311333 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.524 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -198.034183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.034183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.034183 (E_RNA) where: Base-Base interactions energy: -84.412 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.582 local terms energy: -113.040250 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: 6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -180.765268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.765268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.765268 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -43.492 Base-Backbone interact. energy: 1.200 local terms energy: -115.111092 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -724.640421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.640421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.640421 (E_RNA) where: Base-Base interactions energy: -510.525 where: short stacking energy: -208.116 Base-Backbone interact. energy: -0.551 local terms energy: -213.564466 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -683.695972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.695972 (E_RNA) where: Base-Base interactions energy: -462.873 where: short stacking energy: -202.690 Base-Backbone interact. energy: -0.324 local terms energy: -220.498832 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -63.939 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -653.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.393077 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.525 local terms energy: -212.878370 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -650.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.472677 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -203.763 Base-Backbone interact. energy: -0.067 local terms energy: -211.405710 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -526.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.772105 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.223 local terms energy: -185.178433 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216104 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -156.710 Base-Backbone interact. energy: 1.525 local terms energy: -182.631381 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -44.849 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -428.363647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.363647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.363647 (E_RNA) where: Base-Base interactions energy: -282.976 where: short stacking energy: -135.980 Base-Backbone interact. energy: -1.002 local terms energy: -144.385737 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.798 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -212.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.188653 (E_RNA) where: Base-Base interactions energy: -78.953 where: short stacking energy: -62.668 Base-Backbone interact. energy: -1.814 local terms energy: -131.421993 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -237.110254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110254 (E_RNA) where: Base-Base interactions energy: -105.954 where: short stacking energy: -72.180 Base-Backbone interact. energy: -1.100 local terms energy: -130.056946 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -7.077 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -192.214909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.214909 (E_RNA) where: Base-Base interactions energy: -73.261 where: short stacking energy: -46.739 Base-Backbone interact. energy: -1.368 local terms energy: -117.586254 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: 5.866 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -720.447870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.447870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.447870 (E_RNA) where: Base-Base interactions energy: -499.861 where: short stacking energy: -207.382 Base-Backbone interact. energy: -1.454 local terms energy: -219.133520 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -670.899976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.899976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.899976 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -187.010 Base-Backbone interact. energy: -0.676 local terms energy: -216.638546 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -649.312851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.312851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.312851 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -201.516 Base-Backbone interact. energy: -1.568 local terms energy: -198.525473 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -656.292453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.292453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.292453 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -202.431 Base-Backbone interact. energy: -0.166 local terms energy: -211.664258 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -574.575149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575149 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -172.570 Base-Backbone interact. energy: -1.174 local terms energy: -184.358726 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -47.383 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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -508.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.924374 (E_RNA) where: Base-Base interactions energy: -328.149 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.419 local terms energy: -180.356537 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -426.101694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.101694 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -129.473 Base-Backbone interact. energy: -2.668 local terms energy: -151.871417 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -31.205 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -215.965670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.965670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.965670 (E_RNA) where: Base-Base interactions energy: -99.543 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.760 local terms energy: -115.662526 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -193.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.441418 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.401 local terms energy: -122.194530 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -194.468144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.468144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.468144 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.883 local terms energy: -106.205065 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: 7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -717.948510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.948510 (E_RNA) where: Base-Base interactions energy: -499.536 where: short stacking energy: -202.147 Base-Backbone interact. energy: -1.140 local terms energy: -217.272911 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -689.072320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.072320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.072320 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -210.312 Base-Backbone interact. energy: -0.212 local terms energy: -199.545933 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -32.071 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: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -624.188920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.188920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.188920 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -180.391 Base-Backbone interact. energy: -0.585 local terms energy: -201.193952 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -50.581 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -661.560486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.560486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.560486 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -200.148 Base-Backbone interact. energy: 0.639 local terms energy: -219.651992 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.510422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510422 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.795 local terms energy: -180.972328 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -21.190 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -474.862916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.862916 (E_RNA) where: Base-Base interactions energy: -315.671 where: short stacking energy: -140.503 Base-Backbone interact. energy: 0.343 local terms energy: -159.534799 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -31.135 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -453.712321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.712321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.712321 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -131.107 Base-Backbone interact. energy: -1.510 local terms energy: -159.753276 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -220.967027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967027 (E_RNA) where: Base-Base interactions energy: -82.818 where: short stacking energy: -77.471 Base-Backbone interact. energy: 1.794 local terms energy: -139.942530 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -14.924 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: 469 Temperature: 1.300000 Total energy: -200.067014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067014 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.755 local terms energy: -137.722974 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -200.436439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.436439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.436439 (E_RNA) where: Base-Base interactions energy: -72.249 where: short stacking energy: -52.835 Base-Backbone interact. energy: -1.249 local terms energy: -126.938501 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -743.582422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.582422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.582422 (E_RNA) where: Base-Base interactions energy: -515.825 where: short stacking energy: -201.067 Base-Backbone interact. energy: -1.248 local terms energy: -226.509843 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -684.630888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.630888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.630888 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -196.753 Base-Backbone interact. energy: -0.025 local terms energy: -196.061752 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -666.767770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.767770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.767770 (E_RNA) where: Base-Base interactions energy: -463.397 where: short stacking energy: -211.943 Base-Backbone interact. energy: -0.057 local terms energy: -203.314136 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -626.605847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.605847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.605847 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -191.976 Base-Backbone interact. energy: 1.421 local terms energy: -198.615666 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -52.454 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -596.498167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498167 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.655 local terms energy: -184.648457 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -493.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825005 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.242 local terms energy: -164.904732 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -491.591751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.591751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591751 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.753 local terms energy: -165.343324 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -259.065240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.065240 (E_RNA) where: Base-Base interactions energy: -131.275 where: short stacking energy: -71.473 Base-Backbone interact. energy: 0.969 local terms energy: -128.759074 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -206.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.337044 (E_RNA) where: Base-Base interactions energy: -99.044 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.956 local terms energy: -106.336845 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: 3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -201.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.890840 (E_RNA) where: Base-Base interactions energy: -77.544 where: short stacking energy: -60.448 Base-Backbone interact. energy: 0.712 local terms energy: -125.058430 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -726.211543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.211543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.211543 (E_RNA) where: Base-Base interactions energy: -509.238 where: short stacking energy: -196.544 Base-Backbone interact. energy: -0.089 local terms energy: -216.884978 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -53.294 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -682.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.091962 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -188.646 Base-Backbone interact. energy: -1.961 local terms energy: -207.954044 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -676.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.764903 (E_RNA) where: Base-Base interactions energy: -467.411 where: short stacking energy: -211.200 Base-Backbone interact. energy: -0.046 local terms energy: -209.307927 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -603.851911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851911 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.561 local terms energy: -205.986278 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.420 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -608.242586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242586 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.246 local terms energy: -182.726655 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -479.282242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.282242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282242 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -157.781 Base-Backbone interact. energy: -1.004 local terms energy: -169.674411 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -477.090441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090441 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.976 local terms energy: -170.235467 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -38.873 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -269.644939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.644939 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -77.994 Base-Backbone interact. energy: -0.504 local terms energy: -148.187249 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -220.083991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.083991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.083991 (E_RNA) where: Base-Base interactions energy: -91.486 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.453 local terms energy: -128.144359 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -190.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.819154 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -57.746 Base-Backbone interact. energy: 0.503 local terms energy: -114.156477 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -735.644151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.644151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.644151 (E_RNA) where: Base-Base interactions energy: -517.058 where: short stacking energy: -211.313 Base-Backbone interact. energy: -1.097 local terms energy: -217.489232 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -61.184 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: 472 Temperature: 0.950000 Total energy: -677.506918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.506918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.506918 (E_RNA) where: Base-Base interactions energy: -466.769 where: short stacking energy: -189.705 Base-Backbone interact. energy: -0.791 local terms energy: -209.946049 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -689.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.006307 (E_RNA) where: Base-Base interactions energy: -475.583 where: short stacking energy: -216.835 Base-Backbone interact. energy: 0.724 local terms energy: -214.147570 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -593.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407299 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.279 local terms energy: -194.253841 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -595.332513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332513 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.679 local terms energy: -182.994651 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -475.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499791 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.662 local terms energy: -161.340104 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -33.853 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -535.971769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971769 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.145 local terms energy: -174.475651 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.149 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -263.171023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.171023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171023 (E_RNA) where: Base-Base interactions energy: -130.963 where: short stacking energy: -99.965 Base-Backbone interact. energy: 1.664 local terms energy: -133.871929 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -201.781108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.781108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.781108 (E_RNA) where: Base-Base interactions energy: -80.618 where: short stacking energy: -75.275 Base-Backbone interact. energy: -1.027 local terms energy: -120.136023 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -190.584138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.584138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.584138 (E_RNA) where: Base-Base interactions energy: -57.609 where: short stacking energy: -52.656 Base-Backbone interact. energy: 0.878 local terms energy: -133.853282 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -733.474021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.474021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.474021 (E_RNA) where: Base-Base interactions energy: -515.127 where: short stacking energy: -218.969 Base-Backbone interact. energy: -0.494 local terms energy: -217.853073 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -58.991 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -704.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782553 (E_RNA) where: Base-Base interactions energy: -483.527 where: short stacking energy: -222.849 Base-Backbone interact. energy: -1.529 local terms energy: -219.725817 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -63.649 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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -643.415412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.415412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.415412 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -178.352 Base-Backbone interact. energy: -2.001 local terms energy: -196.255553 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -637.970587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.970587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.970587 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -211.935 Base-Backbone interact. energy: -0.110 local terms energy: -202.927001 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -593.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977883 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.348 local terms energy: -204.015187 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -47.134 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -550.442471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.442471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442471 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.518 local terms energy: -177.213922 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -447.944231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.944231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.944231 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.602 local terms energy: -161.763839 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -290.810448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.810448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.810448 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -100.031 Base-Backbone interact. energy: -1.142 local terms energy: -126.626058 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -203.126681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.126681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.126681 (E_RNA) where: Base-Base interactions energy: -76.766 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.401 local terms energy: -125.960400 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -184.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.487362 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -51.307 Base-Backbone interact. energy: -0.327 local terms energy: -112.774313 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -1.219 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -709.410950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.410950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410950 (E_RNA) where: Base-Base interactions energy: -486.152 where: short stacking energy: -195.396 Base-Backbone interact. energy: -0.426 local terms energy: -222.832748 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -54.674 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -695.891560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.891560 (E_RNA) where: Base-Base interactions energy: -474.525 where: short stacking energy: -217.789 Base-Backbone interact. energy: -1.145 local terms energy: -220.220977 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -656.543885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.543885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.543885 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -185.139 Base-Backbone interact. energy: -0.626 local terms energy: -204.284877 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -49.203 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -635.963743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.963743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.963743 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.687 local terms energy: -208.138234 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -621.227782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.227782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.227782 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -193.351 Base-Backbone interact. energy: -0.431 local terms energy: -192.306573 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -534.839741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839741 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.210 local terms energy: -182.280358 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -468.037748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.037748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.037748 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -146.458 Base-Backbone interact. energy: 2.654 local terms energy: -179.509069 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -38.753 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -278.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952131 (E_RNA) where: Base-Base interactions energy: -143.656 where: short stacking energy: -94.201 Base-Backbone interact. energy: -1.569 local terms energy: -133.727331 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -13.178 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -187.761552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.761552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761552 (E_RNA) where: Base-Base interactions energy: -73.166 where: short stacking energy: -60.081 Base-Backbone interact. energy: -1.128 local terms energy: -113.468293 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -190.133960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.133960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.133960 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -64.753 Base-Backbone interact. energy: -0.635 local terms energy: -121.375886 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -726.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.153128 (E_RNA) where: Base-Base interactions energy: -501.772 where: short stacking energy: -208.850 Base-Backbone interact. energy: 0.690 local terms energy: -225.070504 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -60.729 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -694.801637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.801637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.801637 (E_RNA) where: Base-Base interactions energy: -473.981 where: short stacking energy: -214.488 Base-Backbone interact. energy: 1.305 local terms energy: -222.125167 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -664.282421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.282421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.282421 (E_RNA) where: Base-Base interactions energy: -449.718 where: short stacking energy: -178.594 Base-Backbone interact. energy: -1.711 local terms energy: -212.852862 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -53.646 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -638.571716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.571716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.571716 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -196.940 Base-Backbone interact. energy: -0.702 local terms energy: -202.873256 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -649.041285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.041285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.041285 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -193.748 Base-Backbone interact. energy: -0.026 local terms energy: -202.072064 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -504.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001038 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.564 local terms energy: -178.461838 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -466.725822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.725822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725822 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.531 local terms energy: -164.123378 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -32.508 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -286.155192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.155192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.155192 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.286 local terms energy: -129.398874 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -191.430345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.430345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.430345 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -60.132 Base-Backbone interact. energy: -1.203 local terms energy: -126.309658 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -5.086 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -186.504206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.504206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504206 (E_RNA) where: Base-Base interactions energy: -86.888 where: short stacking energy: -59.454 Base-Backbone interact. energy: 0.981 local terms energy: -100.596905 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: 7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -712.267493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.267493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.267493 (E_RNA) where: Base-Base interactions energy: -486.893 where: short stacking energy: -211.002 Base-Backbone interact. energy: -0.149 local terms energy: -225.226404 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -60.632 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: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -712.275553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.275553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.275553 (E_RNA) where: Base-Base interactions energy: -494.547 where: short stacking energy: -211.651 Base-Backbone interact. energy: 0.394 local terms energy: -218.121996 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -67.516 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -655.552569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.552569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.552569 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.217 local terms energy: -207.542577 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -645.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.211509 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -180.864 Base-Backbone interact. energy: 0.258 local terms energy: -201.180971 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -634.255934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.255934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.255934 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -184.033 Base-Backbone interact. energy: -0.785 local terms energy: -194.241757 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -506.680687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680687 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.396 local terms energy: -171.923087 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -31.281 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -544.450270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450270 (E_RNA) where: Base-Base interactions energy: -353.021 where: short stacking energy: -158.649 Base-Backbone interact. energy: 0.613 local terms energy: -192.042343 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -260.245880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.245880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.245880 (E_RNA) where: Base-Base interactions energy: -124.345 where: short stacking energy: -95.062 Base-Backbone interact. energy: 0.715 local terms energy: -136.616642 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -201.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.001055 (E_RNA) where: Base-Base interactions energy: -90.926 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.529 local terms energy: -109.545994 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: 7.444 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: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -176.847710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.847710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.847710 (E_RNA) where: Base-Base interactions energy: -54.375 where: short stacking energy: -54.086 Base-Backbone interact. energy: 0.573 local terms energy: -123.045870 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: 6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -717.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.242545 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -213.407 Base-Backbone interact. energy: -0.860 local terms energy: -217.254250 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -673.510003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.510003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.510003 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -218.233 Base-Backbone interact. energy: -0.164 local terms energy: -223.403770 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -61.645 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: 477 Temperature: 1.000000 Total energy: -694.068437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.068437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.068437 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -224.862 Base-Backbone interact. energy: 1.007 local terms energy: -205.911807 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -64.561 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -638.254462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.254462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254462 (E_RNA) where: Base-Base interactions energy: -444.533 where: short stacking energy: -185.712 Base-Backbone interact. energy: -0.817 local terms energy: -192.905015 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -619.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.139979 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.013 local terms energy: -184.978588 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -507.845245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.845245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.845245 (E_RNA) where: Base-Base interactions energy: -333.145 where: short stacking energy: -156.724 Base-Backbone interact. energy: 0.933 local terms energy: -175.633692 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -514.394506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.394506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394506 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -151.198 Base-Backbone interact. energy: 0.941 local terms energy: -173.381279 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -27.599 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -239.061083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.061083 (E_RNA) where: Base-Base interactions energy: -123.547 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.806 local terms energy: -114.708880 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -203.691600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.691600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691600 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.579 local terms energy: -126.658511 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: 5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -198.222480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.222480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.222480 (E_RNA) where: Base-Base interactions energy: -67.877 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.576 local terms energy: -129.769003 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -676.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.041048 (E_RNA) where: Base-Base interactions energy: -448.821 where: short stacking energy: -205.806 Base-Backbone interact. energy: -2.393 local terms energy: -224.827698 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -62.736 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -701.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.500066 (E_RNA) where: Base-Base interactions energy: -484.875 where: short stacking energy: -206.435 Base-Backbone interact. energy: -1.763 local terms energy: -214.862083 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -658.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.767735 (E_RNA) where: Base-Base interactions energy: -459.358 where: short stacking energy: -191.583 Base-Backbone interact. energy: -0.163 local terms energy: -199.246523 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.045 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -678.314803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.314803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.314803 (E_RNA) where: Base-Base interactions energy: -467.780 where: short stacking energy: -207.202 Base-Backbone interact. energy: -2.189 local terms energy: -208.345406 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -645.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.866061 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -193.320 Base-Backbone interact. energy: -0.331 local terms energy: -212.881338 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -29.203 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -483.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518775 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -134.461 Base-Backbone interact. energy: 0.924 local terms energy: -164.285729 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -470.197742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.197742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.197742 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.141 local terms energy: -163.220019 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -229.728431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.728431 (E_RNA) where: Base-Base interactions energy: -101.259 where: short stacking energy: -61.207 Base-Backbone interact. energy: 0.447 local terms energy: -128.915627 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -234.199664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.199664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.199664 (E_RNA) where: Base-Base interactions energy: -104.406 where: short stacking energy: -60.880 Base-Backbone interact. energy: -1.852 local terms energy: -127.941948 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -167.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.682652 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -48.834 Base-Backbone interact. energy: -1.445 local terms energy: -117.403481 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: 10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -697.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.888359 (E_RNA) where: Base-Base interactions energy: -480.484 where: short stacking energy: -219.161 Base-Backbone interact. energy: -0.732 local terms energy: -216.671801 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -687.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.066124 (E_RNA) where: Base-Base interactions energy: -481.820 where: short stacking energy: -206.881 Base-Backbone interact. energy: -0.584 local terms energy: -204.662139 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -657.083504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.083504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.083504 (E_RNA) where: Base-Base interactions energy: -459.159 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.789 local terms energy: -197.135941 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -49.201 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: 479 Temperature: 1.050000 Total energy: -673.811477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.811477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.811477 (E_RNA) where: Base-Base interactions energy: -468.080 where: short stacking energy: -211.057 Base-Backbone interact. energy: 2.175 local terms energy: -207.906539 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -663.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.877576 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -198.107 Base-Backbone interact. energy: 1.604 local terms energy: -196.893994 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -54.294 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -483.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232058 (E_RNA) where: Base-Base interactions energy: -307.186 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.588 local terms energy: -175.458288 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -477.130007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.130007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130007 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -145.923 Base-Backbone interact. energy: 4.257 local terms energy: -173.403458 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -31.014 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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -266.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.147384 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -75.016 Base-Backbone interact. energy: -1.170 local terms energy: -105.884612 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -192.730113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730113 (E_RNA) where: Base-Base interactions energy: -92.743 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.052 local terms energy: -99.934265 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -178.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.324798 (E_RNA) where: Base-Base interactions energy: -65.574 where: short stacking energy: -65.574 Base-Backbone interact. energy: 1.492 local terms energy: -114.242731 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -695.668248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.668248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.668248 (E_RNA) where: Base-Base interactions energy: -481.432 where: short stacking energy: -197.009 Base-Backbone interact. energy: -1.168 local terms energy: -213.068576 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -671.819486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.819486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.819486 (E_RNA) where: Base-Base interactions energy: -457.619 where: short stacking energy: -197.948 Base-Backbone interact. energy: -0.841 local terms energy: -213.359628 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -30.061 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -673.264640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.264640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.264640 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -210.890 Base-Backbone interact. energy: -1.061 local terms energy: -221.979781 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -60.640 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -624.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.257843 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -172.562 Base-Backbone interact. energy: -1.698 local terms energy: -175.181367 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -626.070169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.070169 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.345 local terms energy: -202.678951 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -515.731134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731134 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -152.030 Base-Backbone interact. energy: 1.711 local terms energy: -185.625329 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -457.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.584711 (E_RNA) where: Base-Base interactions energy: -298.287 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.593 local terms energy: -158.704266 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -24.686 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -321.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.948715 (E_RNA) where: Base-Base interactions energy: -187.518 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.747 local terms energy: -133.683725 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -209.538808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.538808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.538808 (E_RNA) where: Base-Base interactions energy: -97.789 where: short stacking energy: -64.439 Base-Backbone interact. energy: -1.027 local terms energy: -110.723336 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 3.016 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -197.007634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.007634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.007634 (E_RNA) where: Base-Base interactions energy: -100.737 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.919 local terms energy: -95.352146 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -9.085 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: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -714.895207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.895207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.895207 (E_RNA) where: Base-Base interactions energy: -497.742 where: short stacking energy: -207.841 Base-Backbone interact. energy: -0.865 local terms energy: -216.288094 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -660.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.147424 (E_RNA) where: Base-Base interactions energy: -463.580 where: short stacking energy: -196.036 Base-Backbone interact. energy: -0.782 local terms energy: -195.785261 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -696.281418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.281418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.281418 (E_RNA) where: Base-Base interactions energy: -466.430 where: short stacking energy: -219.608 Base-Backbone interact. energy: -0.377 local terms energy: -229.475008 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -68.577 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -654.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.433502 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -199.685 Base-Backbone interact. energy: -0.691 local terms energy: -226.088652 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -58.717 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -600.774704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774704 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -174.062 Base-Backbone interact. energy: -1.318 local terms energy: -164.369256 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -493.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910742 (E_RNA) where: Base-Base interactions energy: -323.112 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.736 local terms energy: -170.063314 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -23.150 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -475.827251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.827251 (E_RNA) where: Base-Base interactions energy: -316.654 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.123 local terms energy: -159.049435 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -31.312 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -273.844283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.844283 (E_RNA) where: Base-Base interactions energy: -132.960 where: short stacking energy: -78.466 Base-Backbone interact. energy: -1.259 local terms energy: -139.625496 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -8.016 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: 481 Temperature: 1.300000 Total energy: -191.486549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.486549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.486549 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.775 local terms energy: -130.800331 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -174.469060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.469060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.469060 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.800 local terms energy: -107.272963 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -679.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.735066 (E_RNA) where: Base-Base interactions energy: -462.098 where: short stacking energy: -206.122 Base-Backbone interact. energy: -0.940 local terms energy: -216.696656 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -701.538736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.538736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.538736 (E_RNA) where: Base-Base interactions energy: -486.567 where: short stacking energy: -197.226 Base-Backbone interact. energy: 0.072 local terms energy: -215.043748 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -26.438 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -689.591982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.591982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.591982 (E_RNA) where: Base-Base interactions energy: -477.752 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.322 local terms energy: -211.518406 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -662.891632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.891632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.891632 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.233 local terms energy: -211.933424 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -602.487476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487476 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -171.149 Base-Backbone interact. energy: -1.613 local terms energy: -181.237962 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -43.604 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -499.253298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.253298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.253298 (E_RNA) where: Base-Base interactions energy: -323.864 where: short stacking energy: -156.430 Base-Backbone interact. energy: -1.167 local terms energy: -174.222380 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -487.615021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615021 (E_RNA) where: Base-Base interactions energy: -321.551 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.934 local terms energy: -165.129352 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -244.358434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.358434 (E_RNA) where: Base-Base interactions energy: -120.534 where: short stacking energy: -52.475 Base-Backbone interact. energy: 1.757 local terms energy: -125.581191 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -4.375 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -238.811395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.811395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.811395 (E_RNA) where: Base-Base interactions energy: -111.603 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.502 local terms energy: -126.706909 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -10.040 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -189.568370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.568370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.568370 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.729 local terms energy: -116.712715 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -680.416739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.416739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.416739 (E_RNA) where: Base-Base interactions energy: -460.068 where: short stacking energy: -207.880 Base-Backbone interact. energy: -0.226 local terms energy: -220.123534 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -692.549302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.549302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.549302 (E_RNA) where: Base-Base interactions energy: -473.622 where: short stacking energy: -217.627 Base-Backbone interact. energy: -0.142 local terms energy: -218.784670 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -693.804122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.804122 (E_RNA) where: Base-Base interactions energy: -466.412 where: short stacking energy: -206.097 Base-Backbone interact. energy: 1.848 local terms energy: -229.239893 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -656.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.906757 (E_RNA) where: Base-Base interactions energy: -453.445 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.108 local terms energy: -203.353152 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -595.206629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206629 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.900 local terms energy: -197.795367 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -526.866756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866756 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -162.549 Base-Backbone interact. energy: 0.354 local terms energy: -172.633247 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -31.890 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -486.868188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.868188 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -154.362 Base-Backbone interact. energy: -1.386 local terms energy: -167.514397 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -290.592524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.592524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.592524 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -83.931 Base-Backbone interact. energy: -1.358 local terms energy: -146.966912 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -19.958 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -183.540752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.540752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.540752 (E_RNA) where: Base-Base interactions energy: -73.758 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.880 local terms energy: -108.902090 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: 10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -195.889383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.889383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.889383 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.534 local terms energy: -140.466510 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -0.610 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -696.146861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.146861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.146861 (E_RNA) where: Base-Base interactions energy: -471.274 where: short stacking energy: -208.839 Base-Backbone interact. energy: -1.489 local terms energy: -223.384153 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -64.584 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: 484 Temperature: 0.950000 Total energy: -663.613921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.613921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.613921 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -205.210 Base-Backbone interact. energy: -0.512 local terms energy: -215.898224 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -683.258735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.258735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.258735 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -202.489 Base-Backbone interact. energy: 0.025 local terms energy: -202.631782 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -676.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.190639 (E_RNA) where: Base-Base interactions energy: -462.457 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.174 local terms energy: -213.559941 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -572.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763757 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.284 local terms energy: -180.528475 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -550.326973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326973 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.637 local terms energy: -178.253225 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -43.267 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -434.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.081687 (E_RNA) where: Base-Base interactions energy: -281.660 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.461 local terms energy: -151.960647 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -307.059735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059735 (E_RNA) where: Base-Base interactions energy: -161.877 where: short stacking energy: -108.518 Base-Backbone interact. energy: 0.484 local terms energy: -145.666084 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -185.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.747861 (E_RNA) where: Base-Base interactions energy: -69.555 where: short stacking energy: -64.944 Base-Backbone interact. energy: 0.736 local terms energy: -116.929336 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -2.238 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -202.017435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.017435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.017435 (E_RNA) where: Base-Base interactions energy: -71.527 where: short stacking energy: -64.912 Base-Backbone interact. energy: 1.288 local terms energy: -131.778761 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -709.250189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.250189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.250189 (E_RNA) where: Base-Base interactions energy: -488.393 where: short stacking energy: -226.914 Base-Backbone interact. energy: -0.159 local terms energy: -220.698219 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -709.066989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.066989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.066989 (E_RNA) where: Base-Base interactions energy: -486.766 where: short stacking energy: -206.942 Base-Backbone interact. energy: -1.034 local terms energy: -221.266900 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -59.249 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -672.836699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.836699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.836699 (E_RNA) where: Base-Base interactions energy: -450.042 where: short stacking energy: -197.711 Base-Backbone interact. energy: -2.486 local terms energy: -220.309197 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -62.544 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -665.917819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.917819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.917819 (E_RNA) where: Base-Base interactions energy: -452.914 where: short stacking energy: -205.701 Base-Backbone interact. energy: -0.646 local terms energy: -212.357313 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -586.454451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454451 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -162.529 Base-Backbone interact. energy: -1.093 local terms energy: -189.889138 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -33.210 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -555.349514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349514 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.797 local terms energy: -179.466903 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -35.385 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -492.078364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078364 (E_RNA) where: Base-Base interactions energy: -328.728 where: short stacking energy: -152.897 Base-Backbone interact. energy: -1.278 local terms energy: -162.072614 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -260.002819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.002819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.002819 (E_RNA) where: Base-Base interactions energy: -130.783 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.597 local terms energy: -128.623050 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -270.163964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.163964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163964 (E_RNA) where: Base-Base interactions energy: -140.915 where: short stacking energy: -84.228 Base-Backbone interact. energy: 0.382 local terms energy: -129.631069 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -198.199991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.199991 (E_RNA) where: Base-Base interactions energy: -74.896 where: short stacking energy: -67.708 Base-Backbone interact. energy: 1.660 local terms energy: -124.964396 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -709.744347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.744347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.744347 (E_RNA) where: Base-Base interactions energy: -488.598 where: short stacking energy: -197.548 Base-Backbone interact. energy: 0.070 local terms energy: -221.216895 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -60.122 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -699.687800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.687800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.687800 (E_RNA) where: Base-Base interactions energy: -483.281 where: short stacking energy: -218.658 Base-Backbone interact. energy: -1.311 local terms energy: -215.095790 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -29.819 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: 486 Temperature: 1.000000 Total energy: -654.930568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.930568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.930568 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.581 local terms energy: -208.426423 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -30.078 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -650.488315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.488315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.488315 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -203.926 Base-Backbone interact. energy: -1.540 local terms energy: -205.282384 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -60.892 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: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -589.058189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058189 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -164.865 Base-Backbone interact. energy: 5.134 local terms energy: -199.925367 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -587.897934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897934 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.332 local terms energy: -197.057000 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -463.923248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.923248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.923248 (E_RNA) where: Base-Base interactions energy: -302.690 where: short stacking energy: -117.155 Base-Backbone interact. energy: 0.345 local terms energy: -161.579181 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -310.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.642680 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.277 local terms energy: -157.673910 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -204.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.667966 (E_RNA) where: Base-Base interactions energy: -80.306 where: short stacking energy: -69.885 Base-Backbone interact. energy: 1.686 local terms energy: -126.047373 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -261.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.657730 (E_RNA) where: Base-Base interactions energy: -126.574 where: short stacking energy: -68.448 Base-Backbone interact. energy: -1.187 local terms energy: -133.895983 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -721.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.096886 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -214.260 Base-Backbone interact. energy: -2.004 local terms energy: -230.570942 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -65.186 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -675.831157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.831157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.831157 (E_RNA) where: Base-Base interactions energy: -457.274 where: short stacking energy: -208.418 Base-Backbone interact. energy: -1.448 local terms energy: -217.109500 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -60.416 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -690.620414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.620414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.620414 (E_RNA) where: Base-Base interactions energy: -488.746 where: short stacking energy: -218.180 Base-Backbone interact. energy: -0.135 local terms energy: -201.739261 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -63.403 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -643.753937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.753937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.753937 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -210.788 Base-Backbone interact. energy: 0.257 local terms energy: -198.548048 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -593.742851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742851 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -158.712 Base-Backbone interact. energy: 7.472 local terms energy: -191.255278 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -561.296130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296130 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.557 local terms energy: -186.623495 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -479.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165675 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.708 local terms energy: -174.857226 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.227 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: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -290.193437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.193437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.193437 (E_RNA) where: Base-Base interactions energy: -149.850 where: short stacking energy: -83.825 Base-Backbone interact. energy: -1.055 local terms energy: -139.287810 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -19.704 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -216.459319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.459319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.459319 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.150 local terms energy: -139.247665 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -259.341616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.341616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.341616 (E_RNA) where: Base-Base interactions energy: -147.349 where: short stacking energy: -84.837 Base-Backbone interact. energy: -1.175 local terms energy: -110.816875 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -722.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.890866 (E_RNA) where: Base-Base interactions energy: -493.344 where: short stacking energy: -215.967 Base-Backbone interact. energy: -2.054 local terms energy: -227.493513 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -689.558919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.558919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.558919 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -208.804 Base-Backbone interact. energy: -0.492 local terms energy: -226.984162 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -62.735 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -686.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.323999 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -212.749 Base-Backbone interact. energy: -0.119 local terms energy: -224.601354 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -59.873 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: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -651.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.530735 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -195.552 Base-Backbone interact. energy: -0.560 local terms energy: -208.884249 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -604.688920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688920 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -170.693 Base-Backbone interact. energy: 0.063 local terms energy: -187.261750 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -536.061730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.061730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.061730 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.157 local terms energy: -171.681012 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -25.626 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -492.377101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.377101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377101 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -143.767 Base-Backbone interact. energy: 0.222 local terms energy: -171.572677 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -325.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.353664 (E_RNA) where: Base-Base interactions energy: -179.274 where: short stacking energy: -101.731 Base-Backbone interact. energy: 1.421 local terms energy: -147.500751 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -281.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.932848 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -95.324 Base-Backbone interact. energy: 0.081 local terms energy: -120.940571 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -13.923 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -194.684978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.684978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.684978 (E_RNA) where: Base-Base interactions energy: -61.042 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.364 local terms energy: -133.278449 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -718.843881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.843881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.843881 (E_RNA) where: Base-Base interactions energy: -485.883 where: short stacking energy: -209.640 Base-Backbone interact. energy: -0.960 local terms energy: -232.001061 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -32.870 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -681.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.383688 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -201.444 Base-Backbone interact. energy: -1.464 local terms energy: -227.376110 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -691.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.717565 (E_RNA) where: Base-Base interactions energy: -468.796 where: short stacking energy: -219.988 Base-Backbone interact. energy: -0.056 local terms energy: -222.865317 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -672.432337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.432337 (E_RNA) where: Base-Base interactions energy: -467.582 where: short stacking energy: -202.856 Base-Backbone interact. energy: -0.133 local terms energy: -204.717870 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -612.555266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555266 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -174.737 Base-Backbone interact. energy: -1.828 local terms energy: -188.491495 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -558.291519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291519 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -174.108 Base-Backbone interact. energy: 0.293 local terms energy: -191.961496 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -419.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.651182 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -131.570 Base-Backbone interact. energy: -1.120 local terms energy: -158.812301 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -25.703 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -323.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411924 (E_RNA) where: Base-Base interactions energy: -184.934 where: short stacking energy: -97.796 Base-Backbone interact. energy: 1.016 local terms energy: -139.493373 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -290.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.116213 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -97.429 Base-Backbone interact. energy: 1.042 local terms energy: -130.476489 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -4.967 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -206.235534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.235534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.235534 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -57.884 Base-Backbone interact. energy: -0.401 local terms energy: -109.410922 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -2.207 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -698.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.747095 (E_RNA) where: Base-Base interactions energy: -487.859 where: short stacking energy: -206.123 Base-Backbone interact. energy: -0.148 local terms energy: -210.740268 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -64.451 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -694.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.888060 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -202.675 Base-Backbone interact. energy: -0.091 local terms energy: -211.952324 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -56.567 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -675.771474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.771474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.771474 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -199.924 Base-Backbone interact. energy: -0.204 local terms energy: -214.237877 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -670.856206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.856206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.856206 (E_RNA) where: Base-Base interactions energy: -464.491 where: short stacking energy: -202.931 Base-Backbone interact. energy: -0.602 local terms energy: -205.763121 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -46.602 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -547.858787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858787 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -166.688 Base-Backbone interact. energy: -1.047 local terms energy: -185.833224 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -591.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178634 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -180.624 Base-Backbone interact. energy: -1.035 local terms energy: -163.587357 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -38.724 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -401.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766007 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -121.926 Base-Backbone interact. energy: -2.145 local terms energy: -152.139519 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -17.276 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: 490 Temperature: 1.250000 Total energy: -345.381723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.381723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.381723 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.043 local terms energy: -139.599003 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -309.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.952732 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -88.170 Base-Backbone interact. energy: 0.106 local terms energy: -131.656467 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -191.144191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.144191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.144191 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.481 local terms energy: -95.481818 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -690.306877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.306877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.306877 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -203.595 Base-Backbone interact. energy: -1.216 local terms energy: -217.753313 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -679.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.250529 (E_RNA) where: Base-Base interactions energy: -472.276 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.125 local terms energy: -206.849522 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -674.430285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.430285 (E_RNA) where: Base-Base interactions energy: -453.971 where: short stacking energy: -190.958 Base-Backbone interact. energy: -1.665 local terms energy: -218.794267 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -53.315 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -658.587999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.587999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.587999 (E_RNA) where: Base-Base interactions energy: -459.729 where: short stacking energy: -189.619 Base-Backbone interact. energy: -0.011 local terms energy: -198.848170 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -526.003930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003930 (E_RNA) where: Base-Base interactions energy: -345.138 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.474 local terms energy: -180.391916 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -585.683462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683462 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.020 local terms energy: -190.732432 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -414.735968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.735968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.735968 (E_RNA) where: Base-Base interactions energy: -245.801 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.890 local terms energy: -168.045559 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -24.238 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -359.097084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.097084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.097084 (E_RNA) where: Base-Base interactions energy: -220.675 where: short stacking energy: -99.968 Base-Backbone interact. energy: 2.441 local terms energy: -140.863095 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -295.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.797045 (E_RNA) where: Base-Base interactions energy: -173.018 where: short stacking energy: -95.080 Base-Backbone interact. energy: 0.510 local terms energy: -123.289948 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -5.566 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -181.533719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.533719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.533719 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.410 local terms energy: -117.927620 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -697.429884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.429884 (E_RNA) where: Base-Base interactions energy: -481.109 where: short stacking energy: -201.553 Base-Backbone interact. energy: -1.450 local terms energy: -214.870628 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -57.982 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -667.329982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.329982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.329982 (E_RNA) where: Base-Base interactions energy: -453.088 where: short stacking energy: -200.555 Base-Backbone interact. energy: -0.507 local terms energy: -213.734335 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -692.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.636475 (E_RNA) where: Base-Base interactions energy: -485.134 where: short stacking energy: -217.982 Base-Backbone interact. energy: 0.466 local terms energy: -207.969209 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -666.333234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.333234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.333234 (E_RNA) where: Base-Base interactions energy: -465.587 where: short stacking energy: -193.956 Base-Backbone interact. energy: -0.477 local terms energy: -200.268704 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -625.531170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.531170 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.283 local terms energy: -197.023058 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -516.902713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902713 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.228 local terms energy: -175.379819 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -441.390091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.390091 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -145.072 Base-Backbone interact. energy: 0.071 local terms energy: -157.162601 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -286.151459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.151459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.151459 (E_RNA) where: Base-Base interactions energy: -141.882 where: short stacking energy: -82.815 Base-Backbone interact. energy: 1.396 local terms energy: -145.665350 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -339.024396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.024396 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -86.316 Base-Backbone interact. energy: -0.768 local terms energy: -145.283436 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -204.821988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.821988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821988 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -60.582 Base-Backbone interact. energy: -1.310 local terms energy: -110.575105 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: 2.888 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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -692.662218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.662218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.662218 (E_RNA) where: Base-Base interactions energy: -477.497 where: short stacking energy: -203.264 Base-Backbone interact. energy: -1.636 local terms energy: -213.529270 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -58.054 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -703.020194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.020194 (E_RNA) where: Base-Base interactions energy: -484.658 where: short stacking energy: -226.960 Base-Backbone interact. energy: -0.809 local terms energy: -217.552547 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -67.778 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -671.472663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.472663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.472663 (E_RNA) where: Base-Base interactions energy: -464.654 where: short stacking energy: -201.918 Base-Backbone interact. energy: -0.113 local terms energy: -206.705116 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -677.842545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.842545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.842545 (E_RNA) where: Base-Base interactions energy: -462.388 where: short stacking energy: -203.230 Base-Backbone interact. energy: 3.009 local terms energy: -218.463714 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -613.221008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.221008 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.414 local terms energy: -192.802793 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.693 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -501.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612783 (E_RNA) where: Base-Base interactions energy: -321.700 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.183 local terms energy: -179.730086 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -35.584 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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -433.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.934513 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.512 local terms energy: -165.188601 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -293.103256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103256 (E_RNA) where: Base-Base interactions energy: -158.627 where: short stacking energy: -90.637 Base-Backbone interact. energy: -1.989 local terms energy: -132.487215 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -271.812987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.812987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812987 (E_RNA) where: Base-Base interactions energy: -138.659 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.665 local terms energy: -132.488790 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -179.607859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.607859 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -61.793 Base-Backbone interact. energy: 3.906 local terms energy: -112.115562 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -716.303982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.303982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.303982 (E_RNA) where: Base-Base interactions energy: -500.327 where: short stacking energy: -224.890 Base-Backbone interact. energy: 1.266 local terms energy: -217.243116 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -678.507838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.507838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.507838 (E_RNA) where: Base-Base interactions energy: -462.648 where: short stacking energy: -206.130 Base-Backbone interact. energy: -0.933 local terms energy: -214.927173 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -26.370 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -688.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.745636 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.353 local terms energy: -225.266440 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -64.761 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -675.939785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.939785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939785 (E_RNA) where: Base-Base interactions energy: -466.126 where: short stacking energy: -207.930 Base-Backbone interact. energy: -0.325 local terms energy: -209.488240 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -616.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983665 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.266 local terms energy: -198.428953 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -30.423 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -475.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951769 (E_RNA) where: Base-Base interactions energy: -295.860 where: short stacking energy: -150.310 Base-Backbone interact. energy: -2.622 local terms energy: -177.470561 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -22.253 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: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -445.468661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.468661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.468661 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -148.523 Base-Backbone interact. energy: 0.740 local terms energy: -156.037497 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -277.901863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.901863 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.647 local terms energy: -126.867442 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -6.836 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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -281.093492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.093492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.093492 (E_RNA) where: Base-Base interactions energy: -147.860 where: short stacking energy: -80.672 Base-Backbone interact. energy: -1.751 local terms energy: -131.483086 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -200.262080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.262080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.262080 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.798 local terms energy: -122.868435 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -708.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.251815 (E_RNA) where: Base-Base interactions energy: -481.267 where: short stacking energy: -223.411 Base-Backbone interact. energy: -0.191 local terms energy: -226.793876 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -697.941859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.941859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.941859 (E_RNA) where: Base-Base interactions energy: -483.278 where: short stacking energy: -212.510 Base-Backbone interact. energy: 0.461 local terms energy: -215.125218 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -662.605934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.605934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.605934 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -198.029 Base-Backbone interact. energy: -2.011 local terms energy: -208.363856 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -661.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.322198 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -192.390 Base-Backbone interact. energy: 2.122 local terms energy: -200.786308 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -622.528137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.528137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.528137 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -169.807 Base-Backbone interact. energy: 0.368 local terms energy: -200.412057 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -481.488305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.488305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.488305 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.260 local terms energy: -174.341388 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -391.480220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.480220 (E_RNA) where: Base-Base interactions energy: -234.018 where: short stacking energy: -112.451 Base-Backbone interact. energy: -1.730 local terms energy: -155.732096 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -12.495 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -309.622622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.622622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.622622 (E_RNA) where: Base-Base interactions energy: -151.463 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.487 local terms energy: -157.672321 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -289.745214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.745214 (E_RNA) where: Base-Base interactions energy: -154.628 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.089 local terms energy: -135.028231 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -198.151992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.151992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.151992 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -47.888 Base-Backbone interact. energy: 0.230 local terms energy: -143.272842 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: 2.065 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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -712.662145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.662145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.662145 (E_RNA) where: Base-Base interactions energy: -484.334 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.714 local terms energy: -226.613492 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -691.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.228689 (E_RNA) where: Base-Base interactions energy: -473.095 where: short stacking energy: -212.522 Base-Backbone interact. energy: -0.756 local terms energy: -217.377249 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -653.945985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.945985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.945985 (E_RNA) where: Base-Base interactions energy: -451.371 where: short stacking energy: -201.021 Base-Backbone interact. energy: -0.439 local terms energy: -202.135655 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -57.759 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -624.962602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.962602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.962602 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -193.446 Base-Backbone interact. energy: -1.406 local terms energy: -199.036356 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -632.976505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.976505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.976505 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.675 local terms energy: -189.696238 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -493.858048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.858048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.858048 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.145 local terms energy: -165.538048 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -435.052712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.052712 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.160 local terms energy: -154.847838 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -18.604 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -333.556303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.556303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.556303 (E_RNA) where: Base-Base interactions energy: -187.085 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.105 local terms energy: -146.365745 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -273.349397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.349397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.349397 (E_RNA) where: Base-Base interactions energy: -136.984 where: short stacking energy: -71.807 Base-Backbone interact. energy: -1.517 local terms energy: -134.848831 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -202.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.710366 (E_RNA) where: Base-Base interactions energy: -73.933 where: short stacking energy: -57.883 Base-Backbone interact. energy: 0.121 local terms energy: -128.897833 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -708.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.285885 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -221.890 Base-Backbone interact. energy: 0.257 local terms energy: -226.503593 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -681.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.773718 (E_RNA) where: Base-Base interactions energy: -460.178 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.667 local terms energy: -220.928280 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -658.699551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.699551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.699551 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -209.454 Base-Backbone interact. energy: -0.918 local terms energy: -213.516398 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -58.793 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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -625.251987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.251987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.251987 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -191.477 Base-Backbone interact. energy: 3.929 local terms energy: -207.769252 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -32.287 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -632.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.188464 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.408 local terms energy: -219.568686 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -484.780552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.780552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780552 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -141.247 Base-Backbone interact. energy: 2.217 local terms energy: -161.373868 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -431.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.519673 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.716 local terms energy: -165.594470 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -35.824 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -365.944186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.944186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.944186 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -102.234 Base-Backbone interact. energy: -2.210 local terms energy: -149.713695 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -284.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.304943 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.340 local terms energy: -128.494567 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -180.613936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.613936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.613936 (E_RNA) where: Base-Base interactions energy: -73.439 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.232 local terms energy: -106.942673 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -702.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.918948 (E_RNA) where: Base-Base interactions energy: -483.109 where: short stacking energy: -206.194 Base-Backbone interact. energy: -0.706 local terms energy: -219.103743 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -696.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.232521 (E_RNA) where: Base-Base interactions energy: -479.273 where: short stacking energy: -216.166 Base-Backbone interact. energy: -1.134 local terms energy: -215.825482 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -674.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.595206 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -205.625 Base-Backbone interact. energy: 1.428 local terms energy: -212.105271 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -626.255710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.255710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.255710 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.846 local terms energy: -191.079841 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -634.675497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.675497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.675497 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -183.124 Base-Backbone interact. energy: -1.928 local terms energy: -194.456959 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -52.280 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: 498 Temperature: 1.150000 Total energy: -457.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.100095 (E_RNA) where: Base-Base interactions energy: -296.697 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.027 local terms energy: -160.376544 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -22.635 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -361.883789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.883789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.883789 (E_RNA) where: Base-Base interactions energy: -214.566 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.625 local terms energy: -146.692491 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -422.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.172226 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.089 local terms energy: -154.082009 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -284.960388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960388 (E_RNA) where: Base-Base interactions energy: -157.535 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.719 local terms energy: -126.706617 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -207.561771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.561771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.561771 (E_RNA) where: Base-Base interactions energy: -90.666 where: short stacking energy: -70.113 Base-Backbone interact. energy: -1.068 local terms energy: -115.827313 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -709.795870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.795870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.795870 (E_RNA) where: Base-Base interactions energy: -495.177 where: short stacking energy: -219.776 Base-Backbone interact. energy: -0.104 local terms energy: -214.514629 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -692.163812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.163812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.163812 (E_RNA) where: Base-Base interactions energy: -479.222 where: short stacking energy: -210.581 Base-Backbone interact. energy: -0.477 local terms energy: -212.464094 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -56.665 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -680.780684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.780684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.780684 (E_RNA) where: Base-Base interactions energy: -472.084 where: short stacking energy: -207.627 Base-Backbone interact. energy: 1.775 local terms energy: -210.472150 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -56.135 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -660.036497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.036497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.036497 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -202.603 Base-Backbone interact. energy: -0.910 local terms energy: -216.012679 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -56.618 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -624.009034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.009034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.009034 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -185.729 Base-Backbone interact. energy: -0.601 local terms energy: -181.028150 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -45.367 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -471.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256726 (E_RNA) where: Base-Base interactions energy: -307.022 where: short stacking energy: -134.977 Base-Backbone interact. energy: 2.168 local terms energy: -166.403061 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -371.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544133 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.607 local terms energy: -154.530639 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -437.824025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.824025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824025 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.636 local terms energy: -159.431164 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -269.508023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.508023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508023 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.110 local terms energy: -134.655256 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: 2.911 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -183.614130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.614130 (E_RNA) where: Base-Base interactions energy: -78.716 where: short stacking energy: -47.941 Base-Backbone interact. energy: 0.056 local terms energy: -104.954604 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: 9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -719.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.747568 (E_RNA) where: Base-Base interactions energy: -501.017 where: short stacking energy: -228.675 Base-Backbone interact. energy: 2.641 local terms energy: -221.371876 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -713.858922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.858922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.858922 (E_RNA) where: Base-Base interactions energy: -492.800 where: short stacking energy: -222.666 Base-Backbone interact. energy: -0.051 local terms energy: -221.007799 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -672.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.153270 (E_RNA) where: Base-Base interactions energy: -482.306 where: short stacking energy: -194.501 Base-Backbone interact. energy: 0.182 local terms energy: -190.029806 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -643.071300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.071300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.071300 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -182.958 Base-Backbone interact. energy: -1.387 local terms energy: -203.600497 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -47.225 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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -622.185942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.185942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185942 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -188.033 Base-Backbone interact. energy: 0.303 local terms energy: -191.693801 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -54.547 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: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -524.929493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929493 (E_RNA) where: Base-Base interactions energy: -332.656 where: short stacking energy: -159.100 Base-Backbone interact. energy: 0.008 local terms energy: -192.281595 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -42.701 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: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -441.932791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.932791 (E_RNA) where: Base-Base interactions energy: -291.560 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.474 local terms energy: -149.899243 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -347.163360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163360 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.748 local terms energy: -135.230367 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -297.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.844782 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.264 local terms energy: -119.393746 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -5.091 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: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -186.392479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.392479 (E_RNA) where: Base-Base interactions energy: -65.483 where: short stacking energy: -62.014 Base-Backbone interact. energy: 1.847 local terms energy: -122.756996 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -715.490107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.490107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.490107 (E_RNA) where: Base-Base interactions energy: -497.911 where: short stacking energy: -222.881 Base-Backbone interact. energy: -0.434 local terms energy: -217.145344 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -698.485064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.485064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.485064 (E_RNA) where: Base-Base interactions energy: -480.285 where: short stacking energy: -208.441 Base-Backbone interact. energy: -1.793 local terms energy: -216.407808 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -682.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.375383 (E_RNA) where: Base-Base interactions energy: -485.226 where: short stacking energy: -213.620 Base-Backbone interact. energy: 3.865 local terms energy: -201.014080 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -638.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126632 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -192.269 Base-Backbone interact. energy: 0.488 local terms energy: -203.074827 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -637.246118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.246118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.246118 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -190.822 Base-Backbone interact. energy: 0.211 local terms energy: -204.696784 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -63.134 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: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -486.275915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.275915 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.314 local terms energy: -167.136584 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -451.275401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.275401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275401 (E_RNA) where: Base-Base interactions energy: -276.547 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.591 local terms energy: -174.137598 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -354.277659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.277659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.277659 (E_RNA) where: Base-Base interactions energy: -199.471 where: short stacking energy: -95.560 Base-Backbone interact. energy: 2.123 local terms energy: -156.929388 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -16.537 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -298.641047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.641047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.641047 (E_RNA) where: Base-Base interactions energy: -179.631 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.508 local terms energy: -118.502274 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -178.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.540111 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -66.064 Base-Backbone interact. energy: 0.596 local terms energy: -108.597425 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28694160 moves confirmed later: 30801158 all moves confirmed: 59495318 percent of confirmed moves: 7.436915 current total energy: -657.789924 recalc. total energy: -657.789924 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 41255109 moves confirmed later: 46925156 all moves confirmed: 88180265 percent of confirmed moves: 11.022533 current total energy: -640.281892 recalc. total energy: -640.281892 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 49263895 moves confirmed later: 57532839 all moves confirmed: 106796734 percent of confirmed moves: 13.349592 current total energy: -634.491111 recalc. total energy: -634.491111 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32563032 moves confirmed later: 35972479 all moves confirmed: 68535511 percent of confirmed moves: 8.566939 current total energy: -587.607325 recalc. total energy: -587.607325 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32823902 moves confirmed later: 35946408 all moves confirmed: 68770310 percent of confirmed moves: 8.596289 current total energy: -513.134274 recalc. total energy: -513.134274 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38744491 moves confirmed later: 43520299 all moves confirmed: 82264790 percent of confirmed moves: 10.283099 current total energy: -423.850454 recalc. total energy: -423.850454 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 57766545 moves confirmed later: 68876765 all moves confirmed: 126643310 percent of confirmed moves: 15.830414 current total energy: -249.591658 recalc. total energy: -249.591658 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 51933390 moves confirmed later: 60890479 all moves confirmed: 112823869 percent of confirmed moves: 14.102984 current total energy: -355.264859 recalc. total energy: -355.264859 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 75401650 moves confirmed later: 91513768 all moves confirmed: 166915418 percent of confirmed moves: 20.864427 current total energy: -212.027592 recalc. total energy: -212.027592 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60715265 moves confirmed later: 72397171 all moves confirmed: 133112436 percent of confirmed moves: 16.639055 current total energy: -97.061750 recalc. total energy: -97.061750 out arg RESULTS//1/HH-da2e5583_01 Time of doing 8000000 iterations: 8896.241 seconds